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

• ChemBase ID: 297970
• Molecular Formular: C12H15BrClNO2
• Molecular Mass: 320.61
• Monoisotopic Mass: 318.99746841
• SMILES: c1cc(ccc1C[C@@H]1C[C@H](NC1)C(=O)O)Br.Cl
• Canonical SMILES: OC(=O)[C@H]1NC[C@@H](C1)Cc1ccc(cc1)Br.Cl
• InChI: InChI=1S/C12H14BrNO2.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: PLADUNWTKKPQQP-XQKZEKTMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16658821
• PubChem SID: 180683501
• PubChem CID: 2761988

CALCULATED PROPERTIES

• Acid pKa: 1.1068243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14345396
• LogD (pH = 7.4): 0.14343573
• Log P: 0.14346303
• Molar Refractivity: 64.8547 cm^3
• Polarizability: 25.422512 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%