2,3-dihydro-1H-indene-4-carboxylic acid

• ChemBase ID: 263645
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1(c2c(CCC2)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1CCC2
• InChI: InChI=1S/C10H10O2/c11-10(12)9-6-2-4-7-3-1-5-8(7)9/h2,4,6H,1,3,5H2,(H,11,12)
• InChIKey: QJQQSHWSGOMJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indene-4-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1H-indene-4-carboxylic acid
• Synonyms: 2,3-dihydro-1H-indene-4-carboxylic acid

Database IDs

• MDL Number: MFCD13196143
• PubChem SID: 164319555
• PubChem CID: 232840

CALCULATED PROPERTIES

• Acid pKa: 4.1103783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2346724
• LogD (pH = 7.4): -0.45387205
• Log P: 2.6385143
• Molar Refractivity: 46.1954 cm^3
• Polarizability: 17.292433 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.898

Product Information

• Purity: 95%