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

• ChemBase ID: 798660
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(cc2c(cc1)CCCC2C(=O)O)OC
• Canonical SMILES: COc1ccc2c(c1)C(CCC2)C(=O)O
• InChI: InChI=1S/C12H14O3/c1-15-9-6-5-8-3-2-4-10(12(13)14)11(8)7-9/h5-7,10H,2-4H2,1H3,(H,13,14)
• InChIKey: WJNRAOKRAWFGFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 7-methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• Synonyms: 1,2,3,4-tetrahydro-7-methoxy-1-Naphthalenecarboxylic acid; 7-methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

Database IDs

• CAS Number: 85858-95-3

CALCULATED PROPERTIES

• Acid pKa: 4.20905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.180449
• LogD (pH = 7.4): -0.5367051
• Log P: 2.4905732
• Molar Refractivity: 56.2433 cm^3
• Polarizability: 21.761116 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%