3-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 144578
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: COc1ccc2c(c1)oc(c(c2=O)O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(c(c2=O)O)c1ccccc1
• InChI: InChI=1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3
• InChIKey: IPRIGHIBTRMTDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 3-hydroxy-7-methoxy-2-phenylchromen-4-one
• Synonyms: 7-Methoxyflavonol; 3-Hydroxy-7-methoxyflavone; 3-羟基-7-甲氧基黄酮; 7-甲氧基黄烷醇

Database IDs

• CAS Number: 7478-60-6
• MDL Number: MFCD00017640
• PubChem SID: 162238790; 24895691
• PubChem CID: 344546

CALCULATED PROPERTIES

• Acid pKa: 9.219056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5628066
• LogD (pH = 7.4): 2.5563533
• Log P: 2.5628896
• Molar Refractivity: 75.4018 cm^3
• Polarizability: 28.397812 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C16H12O4