3-(3-methoxyphenyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-4-carboxylic acid

• ChemBase ID: 39807
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: C1(C(OC(=O)c2c1cccc2)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)C1OC(=O)c2c(C1C(=O)O)cccc2
• InChI: InChI=1S/C17H14O5/c1-21-11-6-4-5-10(9-11)15-14(16(18)19)12-7-2-3-8-13(12)17(20)22-15/h2-9,14-15H,1H3,(H,18,19)
• InChIKey: HCMLUJXUFZVVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-4-carboxylic acid
• IUPAC Traditional name: 3-(3-methoxyphenyl)-1-oxo-3,4-dihydro-2-benzopyran-4-carboxylic acid
• Synonyms: 3-(3-Methoxyphenyl)-1-oxo-3,4-dihydro-1H-isochromene-4-carboxylic acid

Database IDs

• MDL Number: MFCD03001219
• PubChem SID: 161003114
• PubChem CID: 2763319

CALCULATED PROPERTIES

• Acid pKa: 3.6103072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93641824
• LogD (pH = 7.4): -0.5175828
• Log P: 2.8218322
• Molar Refractivity: 78.2248 cm^3
• Polarizability: 30.340887 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%