8-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 24699
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c12cc(C(=O)O)ccc2CCCC1=O
• Canonical SMILES: O=C1CCCc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C11H10O3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h4-6H,1-3H2,(H,13,14)
• InChIKey: NZBNORDTBKGVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid
• Synonyms: 8-Oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

Database IDs

• CAS Number: 89781-52-2
• MDL Number: MFCD00471460
• PubChem SID: 160988006
• PubChem CID: 14756547

CALCULATED PROPERTIES

• Acid pKa: 3.90659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33936352
• LogD (pH = 7.4): -1.2714666
• Log P: 1.9387076
• Molar Refractivity: 51.5829 cm^3
• Polarizability: 19.355824 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false