1-(4-bromobenzamido)cyclohexane-1-carboxylic acid

• ChemBase ID: 257871
• Molecular Formular: C14H16BrNO3
• Molecular Mass: 326.18574
• Monoisotopic Mass: 325.03135538
• SMILES: C(=O)(NC1(C(=O)O)CCCCC1)c1ccc(cc1)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)NC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C14H16BrNO3/c15-11-6-4-10(5-7-11)12(17)16-14(13(18)19)8-2-1-3-9-14/h4-7H,1-3,8-9H2,(H,16,17)(H,18,19)
• InChIKey: WNTGRWFUZMODSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzamido)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-bromobenzamido)cyclohexane-1-carboxylic acid
• Synonyms: 1-[(4-bromobenzoyl)amino]cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD09928274
• PubChem SID: 164313781
• PubChem CID: 24690126

CALCULATED PROPERTIES

• Acid pKa: 3.008153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.866393
• LogD (pH = 7.4): -0.15192452
• Log P: 3.3217158
• Molar Refractivity: 74.7945 cm^3
• Polarizability: 28.722921 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 3.649

Product Information

• Purity: 95%