Harringtonin supplier | CasNO.26833-85-2

Name
HARRINGTONINE
EINECS
CAS No. 26833-85-2
Article Data3
CAS DataBase
Density 1.35 g/cm³
Solubility
Melting Point 73-75 °C
Formula C₂₈H₃₇NO₉
Boiling Point 679.419 °C at 760 mmHg
Molecular Weight 531.603
Flash Point 364.7 °C
Transport Information
Appearance white solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Cephalotaxine,4-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester) (9CI);Cephalotaxine, 4-methyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate(ester), [3(R)]-;2'R-Harringtonine;Harringtonine (8CI);NSC 124147;Cephalotaxine,3-[4-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate];
PSA 123.99000
LogP 2.12850

Harringtonin Specification

The Harringtonine (8CI), with the CAS registry number 26833-85-2, is also known as Cephalotaxine,3-[4-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate]. It belongs to the product category of Alkaloids. This chemical's molecular formula is C₂₈H₃₇NO₉ and molecular weight is 531.595. What's more, its systematic name is O~3~-[(2R)-2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoylcephalotaxine. Its classification codes are: (1)Drug/Therapeutic Agent; (2)Mutation data; (3)Natural Product.

Physical properties of Harringtonine (8CI) are: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 10; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 12; (6)Polar Surface Area: 101.99 Å²; (7)Index of Refraction: 1.609; (8)Molar Refractivity: 135.99 cm³; (9)Molar Volume: 392.3 cm³; (10)Surface Tension: 62.4 dyne/cm; (11)Density: 1.35 g/cm³; (12)Flash Point: 364.7 °C; (13)Enthalpy of Vaporization: 104.73 kJ/mol; (14)Boiling Point: 679.4 °C at 760 mmHg; (15)Vapour Pressure: 2.17E-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(CCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O
(2)Isomeric SMILES: CC(C)(CC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O
(3)InChI: InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1
(4)InChIKey: HAVJATCHLFRDHY-KSZYUSJVSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	4170ug/kg (4.17mg/kg)		Chinese Medical Journal Vol. 92, Pg. 175, 1979.
mouse	LD50	intravenous	4500ug/kg (4.5mg/kg)		Journal of Ethnopharmacology. Vol. 24, Pg. 1, 1988.

Product Name

HARRINGTONINE

Harringtonin Specification

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