[(propan-2-yl)carbamoyl]formic acid

• ChemBase ID: 37676
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C(=O)(C(=O)O)NC(C)C
• Canonical SMILES: CC(NC(=O)C(=O)O)C
• InChI: InChI=1S/C5H9NO3/c1-3(2)6-4(7)5(8)9/h3H,1-2H3,(H,6,7)(H,8,9)
• InChIKey: KBMFHCMLHQGQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(propan-2-yl)carbamoyl]formic acid
• IUPAC Traditional name: (isopropylcarbamoyl)formic acid
• Synonyms: (Isopropylamino)(oxo)acetic acid

Database IDs

• CAS Number: 29262-57-5
• MDL Number: MFCD06740186
• PubChem SID: 161000983
• PubChem CID: 7183008

CALCULATED PROPERTIES

• Acid pKa: 3.142549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4143367
• LogD (pH = 7.4): -3.5302536
• Log P: -0.07363514
• Molar Refractivity: 30.3249 cm^3
• Polarizability: 11.793255 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