3-hydroxy-5-methoxybenzoic acid

• ChemBase ID: 294668
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: O=C(O)c1cc(OC)cc(O)c1
• Canonical SMILES: COc1cc(O)cc(c1)C(=O)O
• InChI: InChI=1S/C8H8O4/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,9H,1H3,(H,10,11)
• InChIKey: TUUBOHWZSQXCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-methoxybenzoic acid
• IUPAC Traditional name: 3-hydroxy-5-methoxybenzoic acid
• Synonyms: 3-Hydroxy-5-methoxybenzoic acid

Database IDs

• CAS Number: 19520-75-3
• MDL Number: MFCD06655980
• PubChem SID: 180680199
• PubChem CID: 7472024

CALCULATED PROPERTIES

• Acid pKa: 3.6089654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7171557
• LogD (pH = 7.4): -2.1735566
• Log P: 1.1695921
• Molar Refractivity: 41.7583 cm^3
• Polarizability: 15.850491 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%