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| CAS No.: | 192214-00-9 |
|---|---|
| Name: | (S)-1-Cbz-pyrrolidine-3-carboxylic acid |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C13H15NO4 |
| Molecular Weight: | 249.266 |
| Synonyms: | 1,3-Pyrrolidinedicarboxylicacid, 1-(phenylmethyl) ester, (S)-; |
| Density: | 1.309 g/cm3 |
| Melting Point: | 96-98 °C |
| Boiling Point: | 432.3 °C at 760 mmHg |
| Flash Point: | 215.3 °C |
| PSA: | 66.84000 |
| LogP: | 1.66760 |
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Specification
The 1,3-Pyrrolidinedicarboxylicacid, with the CAS registry number 192214-00-9, is also known as (S)-1-Cbz-pyrrolidine-3-carboxylic acid. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C13H15NO4 and molecular weight is 249.26. Its IUPAC name is called (3S)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
Physical properties of 1,3-Pyrrolidinedicarboxylicacid: (1)ACD/LogP: 1.27; (2)ACD/LogD (pH 5.5): 0.2; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Index of Refraction: 1.582; (7)Molar Refractivity: 63.55 cm3; (8)Molar Volume: 190.3 cm3; (9)Surface Tension: 58.5 dyne/cm; (10)Density: 1.309 g/cm3; (11)Flash Point: 215.3 °C; (12)Enthalpy of Vaporization: 72.53 kJ/mol; (13)Boiling Point: 432.3 °C at 760 mmHg; (14)Vapour Pressure: 3.06E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CN(CC1C(=O)O)C(=O)OCC2=CC=CC=C2
(2)Isomeric SMILES: C1CN(C[C@H]1C(=O)O)C(=O)OCC2=CC=CC=C2
(3)InChI: InChI=1S/C13H15NO4/c15-12(16)11-6-7-14(8-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)/t11-/m0/s1
(4)InChIKey: JSASVUTVTRNJHA-NSHDSACASA-N