6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 811990
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1cc2c(cc1OC)CCC(C2)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)CCC(C2)C(=O)O
• InChI: InChI=1S/C12H14O3/c1-15-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11/h4-5,7,10H,2-3,6H2,1H3,(H,13,14)
• InChIKey: DSVHLKAPYHAYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• Synonyms: 6-METHOXY-1,2,3,4-TETRAHYDRO-NAPHTHALENE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 2471-69-4

CALCULATED PROPERTIES

• Acid pKa: 4.2414103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2109979
• LogD (pH = 7.4): -0.514284
• Log P: 2.4905732
• Molar Refractivity: 56.2433 cm^3
• Polarizability: 21.837166 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%