3-hydroxy-7-methoxynaphthalene-2-carboxylic acid

• ChemBase ID: 287321
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: O=C(O)c1c(O)cc2ccc(OC)cc2c1
• Canonical SMILES: COc1ccc2c(c1)cc(c(c2)O)C(=O)O
• InChI: InChI=1S/C12H10O4/c1-16-9-3-2-7-6-11(13)10(12(14)15)5-8(7)4-9/h2-6,13H,1H3,(H,14,15)
• InChIKey: UDAQUPSJOGVPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-7-methoxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-hydroxy-7-methoxynaphthalene-2-carboxylic acid
• Synonyms: 3-Hydroxy-7-methoxy-2-naphthoic acid

Database IDs

• CAS Number: 143355-56-0
• MDL Number: MFCD00059082
• PubChem SID: 180672852
• PubChem CID: 608330

CALCULATED PROPERTIES

• Acid pKa: 2.6910257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07508851
• LogD (pH = 7.4): -0.69259113
• Log P: 2.809069
• Molar Refractivity: 58.2085 cm^3
• Polarizability: 23.274595 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%