N,2-dihydroxy-3-methylbenzamide

• ChemBase ID: 277450
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c(c(ccc1)C)O)C(=O)NO
• Canonical SMILES: Cc1cccc(c1O)C(=O)NO
• InChI: InChI=1S/C8H9NO3/c1-5-3-2-4-6(7(5)10)8(11)9-12/h2-4,10,12H,1H3,(H,9,11)
• InChIKey: WDMREYFHOOROAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dihydroxy-3-methylbenzamide
• IUPAC Traditional name: N,2-dihydroxy-3-methylbenzamide
• Synonyms: N,2-dihydroxy-3-methylbenzamide

Database IDs

• MDL Number: MFCD00045720
• PubChem SID: 164333360
• PubChem CID: 280448

CALCULATED PROPERTIES

• Acid pKa: 8.362074
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6799682
• LogD (pH = 7.4): 1.6357532
• Log P: 1.6805605
• Molar Refractivity: 43.9231 cm^3
• Polarizability: 16.202717 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.326

Product Information

• Purity: 95%