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

• ChemBase ID: 272303
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1(c2c(CCC1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CC1CCCc2c1cccc2
• InChI: InChI=1S/C12H14O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-2,4,7,10H,3,5-6,8H2,(H,13,14)
• InChIKey: JMLRZDXOJMFVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172886
• PubChem SID: 164328213
• PubChem CID: 12858575

CALCULATED PROPERTIES

• Acid pKa: 4.7596307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0246325
• LogD (pH = 7.4): 0.24821344
• Log P: 2.836846
• Molar Refractivity: 54.3552 cm^3
• Polarizability: 21.076775 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.966

Product Information

• Purity: 95%