1-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 267851
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1(c2c(CCC1)cccc2)(C(=O)O)C
• Canonical SMILES: OC(=O)C1(C)CCCc2c1cccc2
• InChI: InChI=1S/C12H14O2/c1-12(11(13)14)8-4-6-9-5-2-3-7-10(9)12/h2-3,5,7H,4,6,8H2,1H3,(H,13,14)
• InChIKey: GKAFAFBEKXKBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• Synonyms: 1-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

Database IDs

• MDL Number: MFCD16547661
• PubChem SID: 164323761
• PubChem CID: 10954341

CALCULATED PROPERTIES

• Acid pKa: 4.5825763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2383118
• LogD (pH = 7.4): 0.4632038
• Log P: 3.204259
• Molar Refractivity: 54.2811 cm^3
• Polarizability: 21.075068 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.906

Product Information

• Purity: 95%