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

• ChemBase ID: 150697
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: COc1ccc2c(c1)C(CC2=O)CC(=O)O
• Canonical SMILES: COc1cc2C(CC(=O)O)CC(=O)c2cc1
• InChI: InChI=1S/C12H12O4/c1-16-8-2-3-9-10(6-8)7(4-11(9)13)5-12(14)15/h2-3,6-7H,4-5H2,1H3,(H,14,15)
• InChIKey: QOTZOFGBBCMWEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-3-oxo-2,3-dihydro-1H-inden-1-yl)acetic acid
• IUPAC Traditional name: (6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetic acid
• Synonyms: 6-Methoxy-3-oxo-1-indanacetic acid; 5-Methoxy-1-indanone-3-acetic acid; 6-甲氧基-3-氧代-1-茚满乙酸; 5-甲氧基-1-茚酮-3-乙酸

Database IDs

• CAS Number: 24467-92-3
• MDL Number: MFCD00003787
• PubChem SID: 162244858; 24853488
• PubChem CID: 212526

CALCULATED PROPERTIES

• Acid pKa: 3.7825973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62877476
• LogD (pH = 7.4): -2.1800575
• Log P: 1.0902307
• Molar Refractivity: 57.0039 cm^3
• Polarizability: 21.92629 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-144 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C12H12O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 225282

Packaging
1 g in glass bottle