1-({[(3-bromophenyl)methyl]carbamoyl}amino)cyclopentane-1-carboxylic acid

• ChemBase ID: 257854
• Molecular Formular: C14H17BrN2O3
• Molecular Mass: 341.20038
• Monoisotopic Mass: 340.04225441
• SMILES: C1(NC(=O)NCc2cc(Br)ccc2)(C(=O)O)CCCC1
• Canonical SMILES: O=C(NC1(CCCC1)C(=O)O)NCc1cccc(c1)Br
• InChI: InChI=1S/C14H17BrN2O3/c15-11-5-3-4-10(8-11)9-16-13(20)17-14(12(18)19)6-1-2-7-14/h3-5,8H,1-2,6-7,9H2,(H,18,19)(H2,16,17,20)
• InChIKey: SZPRVIXVJJYTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[(3-bromophenyl)methyl]carbamoyl}amino)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-({[(3-bromophenyl)methyl]carbamoyl}amino)cyclopentane-1-carboxylic acid
• Synonyms: 1-({[(3-bromobenzyl)amino]carbonyl}amino)cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD09741693
• PubChem SID: 164313764
• PubChem CID: 16794869

CALCULATED PROPERTIES

• Acid pKa: 3.1652648
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.3277172
• LogD (pH = 7.4): -0.8137798
• Log P: 2.6375763
• Molar Refractivity: 77.709 cm^3
• Polarizability: 30.088451 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 3.319

Product Information

• Purity: 95%