[(3,5-dimethylphenyl)carbamoyl]formic acid

• ChemBase ID: 37670
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(C(=O)O)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(C(=O)O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C10H11NO3/c1-6-3-7(2)5-8(4-6)11-9(12)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)
• InChIKey: YAYQBMCWKKCSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,5-dimethylphenyl)carbamoyl]formic acid
• IUPAC Traditional name: [(3,5-dimethylphenyl)carbamoyl]formic acid
• Synonyms: [(3,5-Dimethylphenyl)amino](oxo)acetic acid

Database IDs

• CAS Number: 1018295-15-2
• MDL Number: MFCD10018452
• PubChem SID: 161000977
• PubChem CID: 25220595

CALCULATED PROPERTIES

• Acid pKa: 3.0401292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23004586
• LogD (pH = 7.4): -1.2724552
• Log P: 2.1973932
• Molar Refractivity: 52.7983 cm^3
• Polarizability: 19.283346 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