-
Name
3-THIOCARBAMOYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
- EINECS
- CAS No. 122684-35-9
- Article Data4
- CAS DataBase
- Density 1.191 g/cm3
- Solubility
- Melting Point 139-141 °C
- Formula C10H18N2O2S
- Boiling Point 339.5 °C at 760 mmHg
- Molecular Weight 230.33
- Flash Point 159.1 °C
- Transport Information
- Appearance
- Safety
-
Risk Codes
Xi:;
-
Molecular Structure
-
Hazard Symbols
Xi
- Synonyms tert-Butyl 3-carbamothioylpyrrolidine-1-carboxylate;3-Aminothioxomethyl-1-boc-pyrrolidine;
- PSA 87.65000
- LogP 2.16770
1-Pyrrolidinecarboxylicacid, 3-(aminothioxomethyl)-, 1,1-dimethylethyl ester Specification
The 1-Pyrrolidinecarboxylicacid, 3-(aminothioxomethyl)-, 1,1-dimethylethyl ester with CAS registry number of 122684-35-9 is also known as 3-Aminothioxomethyl-1-boc-pyrrolidine. The IUPAC name is tert-Butyl 3-carbamothioylpyrrolidine-1-carboxylate. It belongs to product categories of Pharmacetical. In addition, the formula is C10H18N2O2S and the molecular weight is 230.33.
Physical properties about 1-Pyrrolidinecarboxylicacid, 3-(aminothioxomethyl)-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 0.68; (2)ACD/LogD (pH 5.5): 0.68; (3)ACD/LogD (pH 7.4): 0.68; (4)ACD/BCF (pH 5.5): 1.94; (5)ACD/BCF (pH 7.4): 1.94; (6)ACD/KOC (pH 5.5): 55.89; (7)ACD/KOC (pH 7.4): 55.89; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.556; (12)Molar Refractivity: 62.19 cm3; (13)Molar Volume: 193.2 cm3; (14)Surface Tension: 53.8 dyne/cm; (15)Density: 1.191 g/cm3; (16)Flash Point: 159.1 °C; (17)Enthalpy of Vaporization: 58.29 kJ/mol; (18)Boiling Point: 339.5 °C at 760 mmHg; (19)Vapour Pressure: 9.17E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(C)(C)OC(=O)N1CCC(C1)C(=S)N
2. InChI: InChI=1S/C10H18N2O2S/c1-10(2,3)14-9(13)12-5-4-7(6-12)8(11)15/h7H,4-6H2,1-3H3,(H2,11,15)
3. InChIKey: FKLPAGOTHFVRLL-UHFFFAOYSA-N
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