L-Hyoscyamine supplier | CasNO.101-31-5

Name
L-Hyoscyamine
EINECS 202-933-0
CAS No. 101-31-5
Article Data15
CAS DataBase
Density 1.194 g/cm³
Solubility Easily soluble in ethanol and dilute acids; soluble in chloroform; can soluble in water, ether and benzene
Melting Point 108.5 °C
Formula C₁₇H₂₃NO₃
Boiling Point 429.804 °C at 760 mmHg
Molecular Weight 289.375
Flash Point 213.738 °C
Transport Information UN 1544 6.1/PG 2
Appearance White powder
Safety 24-45
Risk Codes 26/28
Molecular Structure
Hazard Symbols T+
Synonyms 1aH,5aH-Tropan-3a-ol, (-)-tropate (ester) (8CI);Benzeneacetic acid, a-(hydroxymethyl)-,8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-;Tropic acid, 1aH,5aH-tropan-3a-yl ester, (-)- (8CI);(-)-Atropine;(-)-Hyoscyamine;(S)-(-)-Hyoscyamine;(S)-Atropine;1aH,5aH-Tropan-3a-yl (-)-tropate;Cystospaz;Daturine;Duboisine;(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-3-hydroxy-2-phenylpropanoate;
PSA 49.77000
LogP 1.86880

Synthetic route

: 114-49-8
hyoscine hydrobromide

A: 55869-99-3
(3S,6S,2'S)-6β-hydroxyhyoscyamine

B: 126371-43-5
(3R,6R,2'S)-6β-hydroxyhyoscyamine

C: 101-31-5
Hyoscyamine

Conditions

Conditions	Yield
With hydrogen; Nickel Raney W1	A 41.7% B 33.9% C 19.7%

...Expand

: 16202-15-6
(S)-tropic acid

: 120-29-6
3-tropanol

: 101-31-5
Hyoscyamine

Conditions

Conditions	Yield
With hydrogenchloride und Darstellung;

: 3144-16-9
(1S)-10-camphorsulfonic acid

: 51-55-8
atropine

: 101-31-5
Hyoscyamine

Conditions

Conditions	Yield
Man unterwirft das entstehende Salz einer fraktionierten Krystallisation aus alkoholhaltigem Essigester;

: 51-55-8
atropine

A: 13269-35-7
(+)-Atropine

B: 101-31-5
Hyoscyamine

Conditions

Conditions	Yield
resolving agent: trans-cellulose tris(4-phenylazophenylcarbamate) ( CPAPC ) adsorbed on silica gel; optical resolution degree examined by HPLC on cis/trans-CPAPC;

: 51-34-3, 138-12-5, 64069-63-2, 124917-17-5
scopolamine

A: 17659-49-3, 32671-33-3, 76831-52-2, 85760-60-7, 126371-43-5, 134355-54-7, 138876-55-8, 55869-99-3
(-)-Anisodamine

B: 126371-43-5
7b-Hydroxyhyoscyamine

C: 101-31-5
Hyoscyamine

Conditions

Conditions	Yield
With hydrogen; nickel In water at 20℃; for 19h;	A 150 mg B 150 mg C 290 mg

...Expand

: (-)-Littorine

: 101-31-5
Hyoscyamine

Conditions

Conditions	Yield
With sodium (RS)-phenyl<2-(18)O,2-(2)H>acetate; Datura stramonium root cultures for 264h; Mechanism; different reaction times;

: 74-88-4
methyl iodide

nor-l-hyoscyamine: nor-l-hyoscyamine

: 101-31-5
Hyoscyamine

Conditions

Conditions	Yield
With methanol

: 5908-99-6, 55-48-1, 300-40-3, 620-61-1, 1867-24-9, 2472-17-5, 2623-69-0, 14844-27-0
atropine sulfate

A: 13269-35-7
(+)-Atropine

B: 101-31-5
Hyoscyamine

Conditions

Conditions	Yield
With triethylamine In aq. phosphate buffer; acetonitrile at 10℃; pH=7.0; Thermodynamic data; pH-value; Reagent/catalyst; Solvent; Temperature; Resolution of racemate;

: 51-55-8
Atropine

A: 13269-35-7
(+)-Atropine

B: 101-31-5
Hyoscyamine

Conditions

Conditions	Yield
With β‑cyclodextrin sulfonic acid In aq. phosphate buffer at 25℃; pH=3; pH-value; Reagent/catalyst; Resolution of racemate;

: 64-17-5
ethanol

: 101-31-5
Hyoscyamine

: 51-55-8
atropine

Conditions

Conditions	Yield
bei langem Aufbewahren;
in Gegenwart von Natriumhydroxyd oder anderen Basen;

: 108-24-7
acetic anhydride

: 101-31-5
Hyoscyamine

: 500-55-0
apoatropine

Conditions

Conditions	Yield
at 85℃;

: 93-97-0
benzoic acid anhydride

: 101-31-5
Hyoscyamine

: 500-55-0
apoatropine

Conditions

Conditions	Yield
at 85℃;

: 101-31-5
Hyoscyamine

: 510-25-8, 5878-33-1, 6696-63-5, 23852-32-6
(+/-)-1-phenyl-1,2,3,4-tetrahydro-naphthalene-1r,4t-dicarboxylic acid di-tropane-3endo-yl ester

Conditions

Conditions	Yield
at 120 - 130℃;

: 101-31-5
Hyoscyamine

: 51-55-8
atropine

Conditions

Conditions	Yield
(-)-hyoscyamine;

: 4956-18-7
3β-bromoacetoxy-5,14-dihydroxy-19-oxo-5β,14β-card-20(22)-enolide

: 101-31-5
Hyoscyamine

: 3β-O-(hyoscaminioacetyl)strophantidin bromide

: 7664-93-9
sulfuric acid

: 101-31-5
Hyoscyamine

: 510-25-8, 5878-33-1, 6696-63-5, 23852-32-6
(+/-)-1-phenyl-1,2,3,4-tetrahydro-naphthalene-1r,4t-dicarboxylic acid di-tropane-3endo-yl ester

: 101-31-5
Hyoscyamine

aq. barium hydroxide solution: aq. barium hydroxide solution

A: 529-64-6
Tropic acid

B: 120-29-6
3-tropanol

Conditions

Conditions	Yield
at 60℃;

...Expand

: 7732-18-5
water

: 101-31-5
Hyoscyamine

A: 16202-15-6
(S)-tropic acid

B: 120-29-6
3-tropanol

Conditions

Conditions	Yield
bei laengerem Aufbewahren;
beim Kochen.Hydrolysis;

...Expand

: 7647-01-0
hydrogenchloride

: 101-31-5
Hyoscyamine

A: 2292-12-8
3-chloro-8-methyl-8-azabicyclo[3.2.1]octane

B (-)-tropic acid: (-)-tropic acid

Conditions

Conditions	Yield
at 140℃; (-)-hyoscyamine;

...Expand

: 7664-93-9
sulfuric acid

: 101-31-5
Hyoscyamine

: 500-55-0
apoatropine

L-Hyoscyamine Consensus Reports

Reported in EPA TSCA Inventory.

L-Hyoscyamine Specification

The L-Hyoscyamine, with the CAS registry number 101-31-5, is also known as (8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-3-hydroxy-2-phenylpropanoate. It belongs to the product categories of Alkaloids; Biochemistry; Tropane Alkaloids. Its EINECS number is 202-933-0. This chemical's molecular formula is C₁₇H₂₃NO₃and molecular weight is 289.37. What's more, its systematic name is (3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate. Its classification codes are: (1)Anticholinergic; (2)Human Data; (3)Natural Product. This chemical is an anticholinergic, specifically an antimuscarinic, working by blocking the action of acetylcholine at parasympathetic sites in smooth muscle, secretory glands and the CNS. It is used to provide symptomatic relief to various gastrointestinal disorders. It is also used in biochemical research. This chemical is extracted and refined from Belladonna extracts.

Physical properties of L-Hyoscyamine are: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.70; (4)ACD/LogD (pH 7.4): -1.09; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 49.77 Å²; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 80.788 cm³; (15)Molar Volume: 242.421 cm³; (16)Polarizability: 32.027×10^-24cm³; (17)Surface Tension: 50.46 dyne/cm; (18)Density: 1.194 g/cm³; (19)Flash Point: 213.738 °C; (20)Enthalpy of Vaporization: 72.224 kJ/mol; (21)Boiling Point: 429.804 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is very toxic by inhalation and if swallowed. When using it, you must avoid contact with skin. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: CN3[C@H]1CC[C@@H]3C[C@@H](C1)OC(=O)[C@H](CO)c2ccccc2
(2)Std. InChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1
(3)Std. InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
man	LDLo	unreported	1471ug/kg (1.471mg/kg)		"Poisoning; Toxicology, Symptoms, Treatments," 2nd ed., Arena, J.M., Springfield, IL, C.C. Thomas, 1970Vol. 2, Pg. 73, 1970.
mouse	LD50	intravenous	95mg/kg (95mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE	British Journal of Pharmacology and Chemotherapy. Vol. 24, Pg. 138, 1965.

Product Name

L-Hyoscyamine

Synthetic route

L-Hyoscyamine Consensus Reports

L-Hyoscyamine Specification

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