1-[(cyclopropylcarbamoyl)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 249993
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: C1(C(=O)O)(CC(=O)NC2CC2)CCCCC1
• Canonical SMILES: O=C(CC1(CCCCC1)C(=O)O)NC1CC1
• InChI: InChI=1S/C12H19NO3/c14-10(13-9-4-5-9)8-12(11(15)16)6-2-1-3-7-12/h9H,1-8H2,(H,13,14)(H,15,16)
• InChIKey: SYNZANFTXWYQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(cyclopropylcarbamoyl)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-[(cyclopropylcarbamoyl)methyl]cyclohexane-1-carboxylic acid
• Synonyms: 1-[2-(cyclopropylamino)-2-oxoethyl]cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD07329911
• PubChem SID: 164305903
• PubChem CID: 4962847

CALCULATED PROPERTIES

• Acid pKa: 4.506361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4184366
• LogD (pH = 7.4): -1.3510412
• Log P: 1.4527957
• Molar Refractivity: 58.5434 cm^3
• Polarizability: 23.135937 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 153°C
• Hydrophobicity(logP): 1.392

Product Information

• Purity: 95%