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

• ChemBase ID: 37696
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C(=O)(C(=O)O)NC(CC)C
• Canonical SMILES: CC(NC(=O)C(=O)O)CC
• InChI: InChI=1S/C6H11NO3/c1-3-4(2)7-5(8)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)
• InChIKey: VARKFMHUVKZOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(butan-2-yl)carbamoyl]formic acid
• IUPAC Traditional name: [(sec-butyl)carbamoyl]formic acid
• Synonyms: (sec-Butylamino)(oxo)acetic acid

Database IDs

• CAS Number: 80638-53-5
• MDL Number: MFCD09971254
• PubChem SID: 161001003
• PubChem CID: 16112061

CALCULATED PROPERTIES

• Acid pKa: 3.275738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7717611
• LogD (pH = 7.4): -2.9853451
• Log P: 0.44888726
• Molar Refractivity: 34.8489 cm^3
• Polarizability: 13.605074 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false