6-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 185753
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c12C(=O)CC(Oc1ccc(c2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)C(=O)CC(O2)c1ccccc1
• InChI: InChI=1S/C16H14O3/c1-18-12-7-8-15-13(9-12)14(17)10-16(19-15)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
• InChIKey: YURQMHCZHLMHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-methoxy-2-phenyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 6-Methoxyflavanone; 6-甲氧基黄烷酮

Database IDs

• CAS Number: 3034-04-6
• EC Number: 000-000-0
• MDL Number: MFCD00017484
• Beilstein Number: 248912
• PubChem SID: 164241663
• PubChem CID: 97860

CALCULATED PROPERTIES

• Acid pKa: 14.221802
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9381328
• LogD (pH = 7.4): 2.9381328
• Log P: 2.9381328
• Molar Refractivity: 71.8103 cm^3
• Polarizability: 27.957672 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%
• Classification: Rare Derivatives of Natural Compounds