-
Name
R-4-AMINOMETHYL-THIAZOLIDINE-3-CARBOXYLIC ACID TERT-BUTYL ESTER
- EINECS
- CAS No. 391248-13-8
- Article Data1
- CAS DataBase
- Density 1.141 g/cm3
- Solubility
- Melting Point
- Formula C9H18N2O2S
- Boiling Point 323.1 °C at 760 mmHg
- Molecular Weight 218.32
- Flash Point 149.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms (R)-4-Aminomethylthiazolidine-3-carboxylicacid tert-butyl ester;
- PSA 80.86000
- LogP 1.89330
(R)-4-Aminomethylthiazolidine-3-carboxylic acid tert-butyl ester Specification
The (R)-4-Aminomethylthiazolidine-3-carboxylic acid tert-butyl ester, with the CAS registry number 391248-13-8, is also known as 3-Thiazolidinecarboxylic acid, 4-(aminomethyl)-, 1,1-dimethylethyl ester, (4R)-. This chemical's molecular formula is C9H18N2O2S and molecular weight is 218.32. Its systematic name is called tert-butyl (4R)-4-(aminomethyl)-1,3-thiazolidine-3-carboxylate.
Physical properties about (R)-4-Aminomethylthiazolidine-3-carboxylic acid tert-butyl ester are: (1)ACD/LogP: 0.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.63; (4)ACD/LogD (pH 7.4): -1.71; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.525; (13)Molar Refractivity: 58.6 cm3; (14)Molar Volume: 191.1 cm3; (15)Surface Tension: 42.8 dyne/cm; (16)Density: 1.141 g/cm3; (17)Flash Point: 149.2 °C; (18)Enthalpy of Vaporization: 56.5 kJ/mol; (19)Boiling Point: 323.1 °C at 760 mmHg; (20)Vapour Pressure: 0.000268 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1[C@@H](CSC1)CN
(2)InChI: InChI=1/C9H18N2O2S/c1-9(2,3)13-8(12)11-6-14-5-7(11)4-10/h7H,4-6,10H2,1-3H3/t7-/m1/s1
(3)InChIKey: XRUIGLRQDKZXKJ-SSDOTTSWBT
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