(2S,4R)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 297982
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: c1cc(ccc1C[C@@H]1C[C@H](NC1)C(=O)O)C#N.Cl
• Canonical SMILES: N#Cc1ccc(cc1)C[C@H]1CN[C@@H](C1)C(=O)O.Cl
• InChI: InChI=1S/C13H14N2O2.ClH/c14-7-10-3-1-9(2-4-10)5-11-6-12(13(16)17)15-8-11;/h1-4,11-12,15H,5-6,8H2,(H,16,17);1H/t11-,12+;/m1./s1
• InChIKey: FRODNUGAMWRMKQ-LYCTWNKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S,4R)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: trans-4-(4-Cyanobenzyl)-L-proline hydrochloride; 反式-4-(4-氰苄基)-L-脯氨酸盐酸盐

Database IDs

• MDL Number: MFCD16658827
• PubChem SID: 180683513
• PubChem CID: 17999368

CALCULATED PROPERTIES

• Acid pKa: 1.3083782
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7692102
• LogD (pH = 7.4): -0.769221
• Log P: -0.76919526
• Molar Refractivity: 62.9535 cm^3
• Polarizability: 24.442083 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 95%