2-methylnaphthalene-1,4-diol

• ChemBase ID: 128253
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: Oc1c2ccccc2c(O)c(c1)C
• Canonical SMILES: Oc1cc(C)c(c2c1cccc2)O
• InChI: InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3
• InChIKey: ZJTLZYDQJHKRMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylnaphthalene-1,4-diol
• IUPAC Traditional name: menadiol
• Synonyms: 2-Methyl-1,4-naphthalenediol; 2-Methyl-1,4-dihydroxynaphthalene; Menadiol

Database IDs

• CAS Number: 481-85-6
• PubChem SID: 162222562
• PubChem CID: 10209
• Chemspider ID: 9794
• Unique Ingredient Identifier: VQ093653DO
• Wikipedia Title: Menadiol

CALCULATED PROPERTIES

• Acid pKa: 9.533565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8689733
• LogD (pH = 7.4): 2.865849
• Log P: 2.8690133
• Molar Refractivity: 51.5112 cm^3
• Polarizability: 20.843985 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true