[(2,6-dimethylphenyl)carbamoyl]formic acid

• ChemBase ID: 239409
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: N(C(=O)C(=O)O)c1c(cccc1C)C
• Canonical SMILES: O=C(C(=O)O)Nc1c(C)cccc1C
• InChI: InChI=1S/C10H11NO3/c1-6-4-3-5-7(2)8(6)11-9(12)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)
• InChIKey: JFTAPSBIODPQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,6-dimethylphenyl)carbamoyl]formic acid
• IUPAC Traditional name: [(2,6-dimethylphenyl)carbamoyl]formic acid
• Synonyms: [(2,6-dimethylphenyl)carbamoyl]formic acid

Database IDs

• MDL Number: MFCD10018453
• PubChem SID: 164295319
• PubChem CID: 14987869

CALCULATED PROPERTIES

• Acid pKa: 3.0593436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.216896
• LogD (pH = 7.4): -1.2705913
• Log P: 2.1973932
• Molar Refractivity: 52.7983 cm^3
• Polarizability: 19.284338 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): -0.207

Product Information

• Purity: 95%