(2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 297956
• Molecular Formular: C12H15BrClNO2
• Molecular Mass: 320.61
• Monoisotopic Mass: 318.99746841
• SMILES: c1cc(cc(c1)Br)C[C@@H]1C[C@H](NC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@H]1NC[C@@H](C1)Cc1cccc(c1)Br.Cl
• InChI: InChI=1S/C12H14BrNO2.ClH/c13-10-3-1-2-8(5-10)4-9-6-11(12(15)16)14-7-9;/h1-3,5,9,11,14H,4,6-7H2,(H,15,16);1H/t9-,11+;/m1./s1
• InChIKey: VQPVLELHKLHPIT-XQKZEKTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S,4R)-4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: trans-4-(3-Bromobenzyl)-L-proline hydrochloride; 反式-4-(3-溴苄基)-L-脯氨酸盐酸盐

Database IDs

• MDL Number: MFCD16658815
• PubChem SID: 180683487
• PubChem CID: 2761985

CALCULATED PROPERTIES

• Acid pKa: 1.0970587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14345427
• LogD (pH = 7.4): 0.14343514
• Log P: 0.1434631
• Molar Refractivity: 64.8547 cm^3
• Polarizability: 25.42264 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%