1-(carbamoylamino)cyclohexane-1-carboxylic acid

• ChemBase ID: 275334
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: C1(NC(=O)N)(C(=O)O)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)NC(=O)N
• InChI: InChI=1S/C8H14N2O3/c9-7(13)10-8(6(11)12)4-2-1-3-5-8/h1-5H2,(H,11,12)(H3,9,10,13)
• InChIKey: ARGQBLGGEAPHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylamino)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(carbamoylamino)cyclohexane-1-carboxylic acid
• Synonyms: 1-(carbamoylamino)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09940264
• PubChem SID: 164331244
• PubChem CID: 24701198

CALCULATED PROPERTIES

• Acid pKa: 3.960185
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1825006
• LogD (pH = 7.4): -2.816217
• Log P: 0.3652432
• Molar Refractivity: 45.1779 cm^3
• Polarizability: 17.703897 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.575

Product Information

• Purity: 95%