4-(tert-Butoxycarbonyl)thiomorpholine-3-carboxylic acid supplier

Name
(R)-4-BOC-THIOMORPHOLINE-3-CARBOXYLIC ACID
EINECS
CAS No. 128453-98-5
Article Data4
CAS DataBase
Density 1.259g/cm³
Solubility
Melting Point 145-146°C
Formula C₁₀H₁₇NO₄S
Boiling Point 398.6 °C at 760 mmHg
Molecular Weight 247.31
Flash Point 194.8 °C
Transport Information
Appearance
Safety 26
Risk Codes 22-36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms N-(tert-Butoxycarbonyl)tetrahydro-1,4-thiazine-3-carboxylicacid;N-Boc-thiomorpholine-3-carboxylic acid;
PSA 92.14000
LogP 1.36140

4-(tert-Butoxycarbonyl)thiomorpholine-3-carboxylic acid Specification

The 4-(tert-Butoxycarbonyl)thiomorpholine-3-carboxylic acid, with CAS registry number 128453-98-5, has the systematic name of 4-(tert-butoxycarbonyl)thiomorpholine-3-carboxylic acid. And it is also called 3,4-Thiomorpholinedicarboxylic acid, 4-(1,1-dimethylethyl) ester.

Physical properties about this chemical are: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.95; (4)ACD/LogD (pH 7.4): -2.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 81.14 Å²; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 61.09 cm³; (15)Molar Volume: 196.4 cm³; (16)Polarizability: 24.22×10^-24cm³; (17)Surface Tension: 49.7 dyne/cm; (18)Enthalpy of Vaporization: 71.24 kJ/mol; (19)Vapour Pressure: 1.82E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1C(C(=O)O)CSCC1
(2)InChI: InChI=1/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
(3)InChIKey: CTDIKDIZNAGMFK-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
(5)Std. InChIKey: CTDIKDIZNAGMFK-UHFFFAOYSA-N

Product Name

(R)-4-BOC-THIOMORPHOLINE-3-CARBOXYLIC ACID

4-(tert-Butoxycarbonyl)thiomorpholine-3-carboxylic acid Specification

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