1-methyl-1H-indene-2-carboxylic acid

• ChemBase ID: 107924
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: CC1c2ccccc2C=C1C(=O)O
• Canonical SMILES: OC(=O)C1=Cc2c(C1C)cccc2
• InChI: InChI=1S/C11H10O2/c1-7-9-5-3-2-4-8(9)6-10(7)11(12)13/h2-7H,1H3,(H,12,13)
• InChIKey: FCYXPVYPQBAIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indene-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-1H-indene-2-carboxylic acid
• Synonyms: 1-METHYLINDENE-2-CARBOXLIC ACID

Database IDs

• CAS Number: 66130-41-4
• PubChem SID: 162089120
• PubChem CID: 12398744

CALCULATED PROPERTIES

• Acid pKa: 4.328247
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2256302
• LogD (pH = 7.4): -0.518466
• Log P: 2.4237826
• Molar Refractivity: 50.6036 cm^3
• Polarizability: 19.141266 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205482

MP Biomedicals Rare Chemical collection