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

• ChemBase ID: 284800
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1(C(=O)O)(Cc2c(CC1)cccc2)C
• Canonical SMILES: OC(=O)C1(C)CCc2c(C1)cccc2
• InChI: InChI=1S/C12H14O2/c1-12(11(13)14)7-6-9-4-2-3-5-10(9)8-12/h2-5H,6-8H2,1H3,(H,13,14)
• InChIKey: NZWGWZMCDWLRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731154
• PubChem SID: 180670331
• PubChem CID: 12562882

CALCULATED PROPERTIES

• Acid pKa: 4.6106386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2631912
• LogD (pH = 7.4): 0.4867826
• Log P: 3.204259
• Molar Refractivity: 54.2811 cm^3
• Polarizability: 21.152758 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.866

Product Information

• Purity: 95%