3-(4,7-dimethyl-2-oxo-2H-chromen-3-yl)propanoic acid

• ChemBase ID: 251836
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C14H14O4/c1-8-3-4-10-9(2)11(5-6-13(15)16)14(17)18-12(10)7-8/h3-4,7H,5-6H2,1-2H3,(H,15,16)
• InChIKey: LMRNIKGMVCSIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,7-dimethyl-2-oxo-2H-chromen-3-yl)propanoic acid
• IUPAC Traditional name: 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoic acid
• Synonyms: 3-(4,7-dimethyl-2-oxo-2H-chromen-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD07838452
• PubChem SID: 164307746
• PubChem CID: 7131923

CALCULATED PROPERTIES

• Acid pKa: 3.91777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9720496
• LogD (pH = 7.4): -0.6436983
• Log P: 2.5606217
• Molar Refractivity: 66.0963 cm^3
• Polarizability: 25.357386 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.121

Product Information

• Purity: 95%