3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 264187
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1(cc2c(cc1O)CCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2CCCCc2cc1O
• InChI: InChI=1S/C11H12O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h5-6,12H,1-4H2,(H,13,14)
• InChIKey: WFOLEQGOHRSJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• Synonyms: 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

Database IDs

• MDL Number: MFCD13368205
• PubChem SID: 164320097
• PubChem CID: 22592742

CALCULATED PROPERTIES

• Acid pKa: 2.9603553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9309491
• LogD (pH = 7.4): -0.049594536
• Log P: 3.4295175
• Molar Refractivity: 52.7773 cm^3
• Polarizability: 19.757246 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 3.759

Product Information

• Purity: 95%