2-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

• ChemBase ID: 277889
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C1(C(=O)O)(Cc2c(C1)cccc2)O
• Canonical SMILES: OC(=O)C1(O)Cc2c(C1)cccc2
• InChI: InChI=1S/C10H10O3/c11-9(12)10(13)5-7-3-1-2-4-8(7)6-10/h1-4,13H,5-6H2,(H,11,12)
• InChIKey: QXZHLYGZXSVTGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-1,3-dihydroindene-2-carboxylic acid
• Synonyms: 2-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

Database IDs

• MDL Number: MFCD14602033
• PubChem SID: 164333799
• PubChem CID: 14913071

CALCULATED PROPERTIES

• Acid pKa: 3.8201914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.382353
• LogD (pH = 7.4): -1.9526503
• Log P: 1.3003433
• Molar Refractivity: 46.7331 cm^3
• Polarizability: 18.11129 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.689

Product Information

• Purity: 95%