1-[(butylcarbamoyl)amino]cyclohexane-1-carboxylic acid

• ChemBase ID: 263545
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C1(NC(=O)NCCCC)(C(=O)O)CCCCC1
• Canonical SMILES: CCCCNC(=O)NC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C12H22N2O3/c1-2-3-9-13-11(17)14-12(10(15)16)7-5-4-6-8-12/h2-9H2,1H3,(H,15,16)(H2,13,14,17)
• InChIKey: HRKLSHUDAVSSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(butylcarbamoyl)amino]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-[(butylcarbamoyl)amino]cyclohexane-1-carboxylic acid
• Synonyms: 1-[(butylcarbamoyl)amino]cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09733510
• PubChem SID: 164319455
• PubChem CID: 16786757

CALCULATED PROPERTIES

• Acid pKa: 4.222102
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6150257
• LogD (pH = 7.4): -1.1054798
• Log P: 1.9128183
• Molar Refractivity: 63.9482 cm^3
• Polarizability: 25.005548 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.918

Product Information

• Purity: 95%