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| CAS No.: | 5618-96-2 |
|---|---|
| Name: | 1-[(BENZYLOXY)CARBONYL]PYRROLIDINE-2-CARBOXYLIC ACID |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C13H15NO4 |
| Molecular Weight: | 249.26 |
| Synonyms: | 1,2-Pyrrolidinedicarboxylicacid, 1-(phenylmethyl) ester, (?à)-;1,2-Pyrrolidinedicarboxylic acid, 1-benzyl ester, DL-(8CI);1-(Benzyloxycarbonyl)pyrrolidine-2-carboxylicacid;N-Benzyloxycarbonyl-DL-proline;N-Carbobenzoxyproline;NSC 29728;Proline,N-(benzyloxy)carbonyl-; |
| Density: | 1.309 g/cm3 |
| Melting Point: | 101-102 °C(Solv: ethyl ether (60-29-7); ligroine (8032-32-4)) |
| Boiling Point: | 432.3 °C at 760 mmHg |
| Flash Point: | 215.3 °C |
| PSA: | 66.84000 |
| LogP: | 1.81010 |
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- Total:34 Page 1 of 1 1
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Specification
The 1,2-Pyrrolidinedicarboxylicacid, 1-(phenylmethyl) ester, with the CAS registry number 5618-96-2, has the systematic name of 1-[(benzyloxy)carbonyl]proline. It belongs to the following product categories: Carboxylic Acids; Pyrrolidines; Cbz-Amino acid series. And the molecular formula of the chemical is C13H15NO4.
The characteristics of 1,2-Pyrrolidinedicarboxylicacid, 1-(phenylmethyl) ester are as followings: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.35; (4)ACD/LogD (pH 7.4): -2.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.13; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 63.55 cm3; (15)Molar Volume: 190.3 cm3; (16)Polarizability: 25.19×10-24cm3; (17)Surface Tension: 58.5 dyne/cm; (18)Density: 1.309 g/cm3; (19)Flash Point: 215.3 °C; (20)Enthalpy of Vaporization: 72.53 kJ/mol; (21)Boiling Point: 432.3 °C at 760 mmHg; (22)Vapour Pressure: 3.06E-08 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C2N(C(=O)OCc1ccccc1)CCC2
(2)InChI: InChI=1/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)
(3)InChIKey: JXGVXCZADZNAMJ-UHFFFAOYAA