5-methylnaphthalene-1-carboxylic acid

• ChemBase ID: 243859
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: c12c(C(=O)O)cccc1c(ccc2)C
• Canonical SMILES: OC(=O)c1cccc2c1cccc2C
• InChI: InChI=1S/C12H10O2/c1-8-4-2-6-10-9(8)5-3-7-11(10)12(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: VLEZTIKHFUAVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylnaphthalene-1-carboxylic acid
• IUPAC Traditional name: 5-methylnaphthalene-1-carboxylic acid
• Synonyms: 5-methylnaphthalene-1-carboxylic acid

Database IDs

• MDL Number: MFCD18415107
• PubChem SID: 164299769
• PubChem CID: 13454957

CALCULATED PROPERTIES

• Acid pKa: 3.6305025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.267803
• LogD (pH = 7.4): -0.19842364
• Log P: 3.1337268
• Molar Refractivity: 54.8056 cm^3
• Polarizability: 21.952213 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 3.558

Product Information

• Purity: 95%