5-amino-2-hydroxy-3-methylbenzoic acid

• ChemBase ID: 13622
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(cc(c(c(c1)C(=O)O)O)C)N
• Canonical SMILES: Nc1cc(C)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C8H9NO3/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3,10H,9H2,1H3,(H,11,12)
• InChIKey: PYZAJVNHGMYHFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-hydroxy-3-methylbenzoic acid
• IUPAC Traditional name: 5-amino-2-hydroxy-3-methylbenzoic acid
• Synonyms: 5-amino-2-hydroxy-3-methylbenzoic acid; 5-Amino-2-hydroxy-3-methyl-benzoic acid

Database IDs

• CAS Number: 6265-14-1
• MDL Number: MFCD04035023
• PubChem SID: 160976929
• PubChem CID: 1086035

CALCULATED PROPERTIES

• Acid pKa: 2.0529935
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.124482006
• LogD (pH = 7.4): -1.00713
• Log P: 0.20571595
• Molar Refractivity: 45.0367 cm^3
• Polarizability: 16.216349 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false