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

• ChemBase ID: 145404
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: COc1ccc2c(c1)OC(CC2=O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)OC(CC2=O)c1ccccc1
• InChI: InChI=1S/C16H14O3/c1-18-12-7-8-13-14(17)10-15(19-16(13)9-12)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3
• InChIKey: VYESEQLQFXUROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-methoxy-2-phenyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 7-Methoxyflavanone; 7-甲氧基黄烷酮; 7-甲氧基黄酮

Database IDs

• CAS Number: 21785-09-1
• MDL Number: MFCD00017486
• PubChem SID: 162239610; 24866276
• PubChem CID: 2825024

CALCULATED PROPERTIES

• Acid pKa: 14.569136
• 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: 27.957954 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90°C; 89-91 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... CYP19A1(1588)

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C16H14O3

DETAILS

Sigma Aldrich - 419788

Packaging
1, 5 g in glass bottle