(cyclohexylcarbamoyl)formic acid

• ChemBase ID: 37669
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C(=O)(C(=O)O)NC1CCCCC1
• Canonical SMILES: O=C(C(=O)O)NC1CCCCC1
• InChI: InChI=1S/C8H13NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)(H,11,12)
• InChIKey: JXKXKOUBASQQOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohexylcarbamoyl)formic acid
• IUPAC Traditional name: (cyclohexylcarbamoyl)formic acid
• Synonyms: (Cyclohexylamino)(oxo)acetic acid

Database IDs

• CAS Number: 13144-62-2
• MDL Number: MFCD01612614
• PubChem SID: 161000976
• PubChem CID: 6994051

CALCULATED PROPERTIES

• Acid pKa: 3.280782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2799045
• LogD (pH = 7.4): -2.4843326
• Log P: 0.9522524
• Molar Refractivity: 42.1717 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false