N-(4-bromophenyl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 254986
• Molecular Formular: C11H14BrClN2O
• Molecular Mass: 305.59866
• Monoisotopic Mass: 303.99780276
• SMILES: C(=O)(Nc1ccc(Br)cc1)C1NCCC1.Cl
• Canonical SMILES: O=C(C1CCCN1)Nc1ccc(cc1)Br.Cl
• InChI: InChI=1S/C11H13BrN2O.ClH/c12-8-3-5-9(6-4-8)14-11(15)10-2-1-7-13-10;/h3-6,10,13H,1-2,7H2,(H,14,15);1H
• InChIKey: JNSCLWAXDFZPDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(4-bromophenyl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-(4-bromophenyl)pyrrolidine-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD09863853
• PubChem SID: 164310896
• PubChem CID: 42933729

CALCULATED PROPERTIES

• Acid pKa: 13.317172
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0625188
• LogD (pH = 7.4): 0.055506185
• Log P: 2.1059132
• Molar Refractivity: 63.9644 cm^3
• Polarizability: 24.31085 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%