3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylic acid hydrochloride

• ChemBase ID: 283202
• Molecular Formular: C12H15BrClNO2
• Molecular Mass: 320.61
• Monoisotopic Mass: 318.99746841
• SMILES: C1(C(=O)O)(Cc2cc(Br)ccc2)CNCC1.Cl
• Canonical SMILES: Brc1cccc(c1)CC1(CNCC1)C(=O)O.Cl
• InChI: InChI=1S/C12H14BrNO2.ClH/c13-10-3-1-2-9(6-10)7-12(11(15)16)4-5-14-8-12;/h1-3,6,14H,4-5,7-8H2,(H,15,16);1H
• InChIKey: VWBCCNVYQAAKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylic acid hydrochloride
• Synonyms: 3-[(3-bromophenyl)methyl]pyrrolidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD20501957
• PubChem SID: 180668733
• PubChem CID: 54595670

CALCULATED PROPERTIES

• Acid pKa: 2.6611571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.022700276
• LogD (pH = 7.4): 0.023126176
• Log P: 0.023170928
• Molar Refractivity: 65.1401 cm^3
• Polarizability: 25.492619 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.192

Product Information

• Purity: 95%