2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid

• ChemBase ID: 273591
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c12c(CCC(C1)CC(=O)O)cccc2
• Canonical SMILES: OC(=O)CC1CCc2c(C1)cccc2
• InChI: InChI=1S/C12H14O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-4,9H,5-8H2,(H,13,14)
• InChIKey: NDIOUAVQWJEYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
• IUPAC Traditional name: 1,2,3,4-tetrahydronaphthalen-2-ylacetic acid
• Synonyms: 2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid

Database IDs

• MDL Number: MFCD12152070
• PubChem SID: 164329501
• PubChem CID: 10012739

CALCULATED PROPERTIES

• Acid pKa: 4.7709208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0341482
• LogD (pH = 7.4): 0.2582014
• Log P: 2.836846
• Molar Refractivity: 54.3552 cm^3
• Polarizability: 21.077246 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.816

Product Information

• Purity: 95%