N,2-dihydroxy-5-methylbenzamide

• ChemBase ID: 277451
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(C(=O)NO)c(ccc(c1)C)O
• Canonical SMILES: Cc1cc(C(=O)NO)c(cc1)O
• InChI: InChI=1S/C8H9NO3/c1-5-2-3-7(10)6(4-5)8(11)9-12/h2-4,10,12H,1H3,(H,9,11)
• InChIKey: AQZRRKBZDRLEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dihydroxy-5-methylbenzamide
• IUPAC Traditional name: N,2-dihydroxy-5-methylbenzamide
• Synonyms: N,2-dihydroxy-5-methylbenzamide

Database IDs

• MDL Number: MFCD00176856
• PubChem SID: 164333361
• PubChem CID: 2781826

CALCULATED PROPERTIES

• Acid pKa: 8.339112
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6799366
• LogD (pH = 7.4): 1.6334939
• Log P: 1.6805605
• Molar Refractivity: 43.9231 cm^3
• Polarizability: 16.201336 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.376

Product Information

• Purity: 95%