3-methyl-5H,6H,7H-indeno[5,6-b]furan-2-carboxylic acid

• ChemBase ID: 266786
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: c1(oc2c(c1C)cc1c(c2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1oc2c(c1C)cc1c(c2)CCC1
• InChI: InChI=1S/C13H12O3/c1-7-10-5-8-3-2-4-9(8)6-11(10)16-12(7)13(14)15/h5-6H,2-4H2,1H3,(H,14,15)
• InChIKey: GIVVPLHXRBEWET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5H,6H,7H-indeno[5,6-b]furan-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-5H,6H,7H-indeno[5,6-b]furan-2-carboxylic acid
• Synonyms: 3-methyl-5H,6H,7H-indeno[5,6-b]furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD11104765
• PubChem SID: 164322696
• PubChem CID: 43154950

CALCULATED PROPERTIES

• Acid pKa: 2.9416971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71565247
• LogD (pH = 7.4): -0.25005642
• Log P: 3.2310603
• Molar Refractivity: 59.9552 cm^3
• Polarizability: 23.438982 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 3.657

Product Information

• Purity: 95%