2,3-dihydroxy-5-methylbenzoic acid

• ChemBase ID: 60192
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: c1c(c(c(cc1C)O)O)C(=O)O
• Canonical SMILES: Cc1cc(O)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C8H8O4/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3,9-10H,1H3,(H,11,12)
• InChIKey: NCLKLKFWHLNSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxy-5-methylbenzoic acid
• IUPAC Traditional name: 2,3-dihydroxy-5-methylbenzoic acid
• Synonyms: 2,3-Dihydroxy-5-methylbenzoic acid

Database IDs

• CAS Number: 6049-93-0
• MDL Number: MFCD06739466
• PubChem SID: 162025933
• PubChem CID: 11095018

CALCULATED PROPERTIES

• Acid pKa: 2.556812
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6564695
• LogD (pH = 7.4): -1.3235726
• Log P: 2.1871195
• Molar Refractivity: 42.3172 cm^3
• Polarizability: 15.714757 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false