[3-chloro-4-(cyclopentylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 90606
• Molecular Formular: C12H15BClNO3
• Molecular Mass: 267.5164
• Monoisotopic Mass: 267.08335143
• SMILES: B(c1cc(c(cc1)C(=O)NC1CCCC1)Cl)(O)O
• Canonical SMILES: O=C(c1ccc(cc1Cl)B(O)O)NC1CCCC1
• InChI: InChI=1S/C12H15BClNO3/c14-11-7-8(13(17)18)5-6-10(11)12(16)15-9-3-1-2-4-9/h5-7,9,17-18H,1-4H2,(H,15,16)
• InChIKey: ZGCZUSCEHGWQRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(cyclopentylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(cyclopentylcarbamoyl)phenylboronic acid
• Synonyms: N-Cyclopentyl 4-borono-2-chlorobenzamide; 3-Chloro-4-(cyclopentylcarbamoyl)benzeneboronic acid 98%

Database IDs

• MDL Number: MFCD09258664
• PubChem SID: 162077396
• PubChem CID: 44119661

CALCULATED PROPERTIES

• Acid pKa: 8.519912
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2437873
• LogD (pH = 7.4): 2.2126045
• Log P: 2.2442
• Molar Refractivity: 65.7966 cm^3
• Polarizability: 26.765991 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant