2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)acetic acid

• ChemBase ID: 813550
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(C(=O)O)C1CCc2c1cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC2)CC(=O)O
• InChI: InChI=1S/C12H14O3/c1-15-10-5-4-8-2-3-9(6-12(13)14)11(8)7-10/h4-5,7,9H,2-3,6H2,1H3,(H,13,14)
• InChIKey: ALAUISTUIQUUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)acetic acid
• IUPAC Traditional name: (6-methoxy-2,3-dihydro-1H-inden-1-yl)acetic acid
• Synonyms: 2,3-DIHYDRO-6-METHOXY-1H-INDENE-1-ACETIC ACID

Database IDs

• CAS Number: 62956-64-3

CALCULATED PROPERTIES

• Acid pKa: 4.3325133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.040431
• LogD (pH = 7.4): -0.70447856
• Log P: 2.234606
• Molar Refractivity: 56.2174 cm^3
• Polarizability: 21.762342 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%