2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid

• ChemBase ID: 262757
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: C(=O)(c1cc2c(cc1)CCCC2)C(=O)O
• Canonical SMILES: OC(=O)C(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C12H12O3/c13-11(12(14)15)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,14,15)
• InChIKey: QHRBNGZIHJDJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid
• IUPAC Traditional name: oxo(5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid
• Synonyms: 2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid

Database IDs

• MDL Number: MFCD11179647
• PubChem SID: 164318667
• PubChem CID: 43140407

CALCULATED PROPERTIES

• Acid pKa: 3.08467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55781054
• LogD (pH = 7.4): -0.5209095
• Log P: 2.9427416
• Molar Refractivity: 55.7379 cm^3
• Polarizability: 21.063316 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%