7-amino-2-phenyl-4H-chromen-4-one

• ChemBase ID: 152974
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1ccc(cc1)c1cc(=O)c2ccc(cc2o1)N
• Canonical SMILES: Nc1ccc2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C15H11NO2/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9H,16H2
• InChIKey: JGSKYGCPGCBEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-amino-2-phenylchromen-4-one
• Synonyms: 7-Aminoflavone; 7-氨基黄酮

Database IDs

• CAS Number: 15847-18-4
• MDL Number: MFCD05664255
• PubChem SID: 162247115; 24880850
• PubChem CID: 16217321

CALCULATED PROPERTIES

• Acid pKa: 16.141666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.137904
• LogD (pH = 7.4): 2.138452
• Log P: 2.1384592
• Molar Refractivity: 71.6716 cm^3
• Polarizability: 26.409729 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-188 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H11NO2

DETAILS

Sigma Aldrich - 576271

Packaging
1 g in glass bottle