-
Name
BOC-(S)-ALPHA-(3-CHLOROBENZYL)-PROLINE
- EINECS
- CAS No. 706806-69-1
- Density 1.268 g/cm3
- Solubility
- Melting Point
- Formula C17H22ClNO4
- Boiling Point 467.7 °C at 760 mmHg
- Molecular Weight 339.81
- Flash Point 236.7 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms BOC-(S)-ALPHA-(3-CHLOROBENZYL)-PROLINE;Boc-(S)-a-(3-chloro-benzyl)-proline
- PSA 66.84000
- LogP 3.67470
1,2-Pyrrolidinedicarboxylic acid, 2-[(3-chlorophenyl)methyl]-, 1-(1,1-dimethylethyl) ester, (2S)- Specification
This chemical is called 1,2-Pyrrolidinedicarboxylic acid, 2-[(3-chlorophenyl)methyl]-, 1-(1,1-dimethylethyl) ester, (2S)-, and its systematic name is 1-(tert-butoxycarbonyl)-2-(3-chlorobenzyl)-D-proline. With the molecular formula of C17H22ClNO4, its molecular weight is 339.81. The CAS registry number of this chemical is 706806-69-1. Additionally, its product category is Alpha-Substituted Proline Analogs.
Other characteristics of the 1,2-Pyrrolidinedicarboxylic acid, 2-[(3-chlorophenyl)methyl]-, 1-(1,1-dimethylethyl) ester, (2S)- can be summarised as followings: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 55.84 Å2; (7)Index of Refraction: 1.562; (8)Molar Refractivity: 86.9 cm3; (9)Molar Volume: 267.8 cm3; (10)Polarizability: 34.45×10-24cm3; (11)Surface Tension: 51.7 dyne/cm; (12)Density: 1.268 g/cm3; (13)Flash Point: 236.7 °C; (14)Enthalpy of Vaporization: 76.88 kJ/mol; (15)Boiling Point: 467.7 °C at 760 mmHg; (16)Vapour Pressure: 1.5E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Clc1cccc(c1)C[C@@]2(C(=O)O)N(C(=O)OC(C)(C)C)CCC2
2.InChI: InChI=1/C17H22ClNO4/c1-16(2,3)23-15(22)19-9-5-8-17(19,14(20)21)11-12-6-4-7-13(18)10-12/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,20,21)/t17-/m0/s1
3.InChIKey: KLTFJXPAPHYWKB-KRWDZBQOBN
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