[(3,4-dimethylphenyl)carbamoyl]formic acid

• ChemBase ID: 243570
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(C(=O)O)Nc1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C10H11NO3/c1-6-3-4-8(5-7(6)2)11-9(12)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)
• InChIKey: ZMFFOCUQQRAQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethylphenyl)carbamoyl]formic acid
• IUPAC Traditional name: [(3,4-dimethylphenyl)carbamoyl]formic acid
• Synonyms: [(3,4-dimethylphenyl)amino](oxo)acetic acid

Database IDs

• MDL Number: MFCD06378264
• PubChem SID: 164299480
• PubChem CID: 2526118

CALCULATED PROPERTIES

• Acid pKa: 3.0327876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23686382
• LogD (pH = 7.4): -1.273402
• Log P: 2.1973932
• Molar Refractivity: 52.7983 cm^3
• Polarizability: 19.282833 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.863

Product Information

• Purity: 95%