6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid

• ChemBase ID: 813549
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C1(CCc2ccc(cc12)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)C(CC2)C(=O)O
• InChI: InChI=1S/C11H12O3/c1-14-8-4-2-7-3-5-9(11(12)13)10(7)6-8/h2,4,6,9H,3,5H2,1H3,(H,12,13)
• InChIKey: NYAXSJZIUOHLMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
• IUPAC Traditional name: 6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
• Synonyms: 6-METHOXYINDANE-1-CARBOXYLIC ACID

Database IDs

• CAS Number: 62956-62-1

CALCULATED PROPERTIES

• Acid pKa: 4.0597568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59380305
• LogD (pH = 7.4): -1.077794
• Log P: 2.0460045
• Molar Refractivity: 51.6423 cm^3
• Polarizability: 19.998917 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%