3,4-dihydroxy-2-methylbenzoic acid

• ChemBase ID: 180534
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: C(=O)(c1c(c(c(cc1)O)O)C)O
• Canonical SMILES: OC(=O)c1ccc(c(c1C)O)O
• InChI: InChI=1S/C8H8O4/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3,9-10H,1H3,(H,11,12)
• InChIKey: ZDTVOKFHNGKTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxy-2-methylbenzoic acid
• IUPAC Traditional name: 3,4-dihydroxy-2-methylbenzoic acid
• Synonyms: 3,4-Dihydroxy-2-methylbenzoic acid

Database IDs

• CAS Number: 168899-47-6
• PubChem SID: 164236444
• PubChem CID: 10442073

CALCULATED PROPERTIES

• Acid pKa: 4.0677276
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.092517585
• LogD (pH = 7.4): -1.5840237
• Log P: 1.5371195
• Molar Refractivity: 42.3172 cm^3
• Polarizability: 15.714593 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true