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

• ChemBase ID: 297978
• Molecular Formular: C12H15Cl2NO2
• Molecular Mass: 276.159
• Monoisotopic Mass: 275.04798409
• SMILES: c1cc(ccc1C[C@@H]1C[C@H](NC1)C(=O)O)Cl.Cl
• Canonical SMILES: OC(=O)[C@H]1NC[C@@H](C1)Cc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C12H14ClNO2.ClH/c13-10-3-1-8(2-4-10)5-9-6-11(12(15)16)14-7-9;/h1-4,9,11,14H,5-7H2,(H,15,16);1H/t9-,11+;/m1./s1
• InChIKey: PEYOPBVPGXNOEF-XQKZEKTMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16658825
• PubChem SID: 180683509
• PubChem CID: 2761979

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.021269187
• Log P: -0.021250186
• Molar Refractivity: 62.0367 cm^3
• Polarizability: 24.48831 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.6706219
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.021289088

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%