4-(carbamoylamino)cyclohexane-1-carboxylic acid

• ChemBase ID: 262886
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: C(=O)(NC1CCC(C(=O)O)CC1)N
• Canonical SMILES: NC(=O)NC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C8H14N2O3/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h5-6H,1-4H2,(H,11,12)(H3,9,10,13)
• InChIKey: DRGYUAHMQCQWQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carbamoylamino)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-(carbamoylamino)cyclohexane-1-carboxylic acid
• Synonyms: 4-(carbamoylamino)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12156991
• PubChem SID: 164318796
• PubChem CID: 45792187

CALCULATED PROPERTIES

• Acid pKa: 4.436952
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2157347
• LogD (pH = 7.4): -2.977388
• Log P: -0.118142754
• Molar Refractivity: 45.2934 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

• Hydrophobicity(logP): -0.79

Product Information

• Purity: 95%