[(2,4-dimethylphenyl)carbamoyl]formic acid

• ChemBase ID: 37697
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(Nc1c(cc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)O
• InChI: InChI=1S/C10H11NO3/c1-6-3-4-8(7(2)5-6)11-9(12)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)
• InChIKey: UMMCXMRHZHUXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4-dimethylphenyl)carbamoyl]formic acid
• IUPAC Traditional name: [(2,4-dimethylphenyl)carbamoyl]formic acid
• Synonyms: [(2,4-Dimethylphenyl)amino](oxo)acetic acid

Database IDs

• CAS Number: 856336-39-5
• MDL Number: MFCD09864512
• PubChem SID: 161001004
• PubChem CID: 17604616

CALCULATED PROPERTIES

• Acid pKa: 3.0429544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22912844
• LogD (pH = 7.4): -1.2723267
• Log P: 2.1973932
• Molar Refractivity: 52.7983 cm^3
• Polarizability: 19.283419 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