methyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoate

• ChemBase ID: 119888
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1cc2c(C)cc(=O)oc2cc1O
• InChI: InChI=1S/C14H14O5/c1-8-5-14(17)19-12-7-11(15)9(6-10(8)12)3-4-13(16)18-2/h5-7,15H,3-4H2,1-2H3
• InChIKey: AHVJWSQRGJLXFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoate
• IUPAC Traditional name: methyl 3-(7-hydroxy-4-methyl-2-oxochromen-6-yl)propanoate
• Synonyms: methyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoate

Database IDs

• MDL Number: MFCD07808408
• PubChem SID: 162108148
• PubChem CID: 8073307

CALCULATED PROPERTIES

• Acid pKa: 7.6354556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0042527
• LogD (pH = 7.4): 1.8099601
• Log P: 2.0073998
• Molar Refractivity: 68.4892 cm^3
• Polarizability: 26.313276 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.209

Product Information

• Purity: 95%