N,3-dihydroxy-4-methylbenzamide

• ChemBase ID: 278823
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(c1cc(c(cc1)C)O)NO
• Canonical SMILES: ONC(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C8H9NO3/c1-5-2-3-6(4-7(5)10)8(11)9-12/h2-4,10,12H,1H3,(H,9,11)
• InChIKey: ARCSVGKFZWOSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dihydroxy-4-methylbenzamide
• IUPAC Traditional name: N,3-dihydroxy-4-methylbenzamide
• Synonyms: N,3-dihydroxy-4-methylbenzamide

Database IDs

• MDL Number: MFCD09938400
• PubChem SID: 164334733
• PubChem CID: 24699486

CALCULATED PROPERTIES

• Acid pKa: 9.02848
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0304326
• LogD (pH = 7.4): 1.0204915
• Log P: 1.0305605
• Molar Refractivity: 43.9231 cm^3
• Polarizability: 16.200714 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.376

Product Information

• Purity: 95%