3-acetyl-2-methyl-5H-chromeno[2,3-b]pyridin-5-one

• ChemBase ID: 145937
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: Cc1c(cc2c(=O)c3ccccc3oc2n1)C(=O)C
• Canonical SMILES: CC(=O)c1cc2c(nc1C)oc1c(c2=O)cccc1
• InChI: InChI=1S/C15H11NO3/c1-8-11(9(2)17)7-12-14(18)10-5-3-4-6-13(10)19-15(12)16-8/h3-7H,1-2H3
• InChIKey: BSWKWHNLWRLQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2-methyl-5H-chromeno[2,3-b]pyridin-5-one
• IUPAC Traditional name: 3-acetyl-2-methylchromeno[2,3-b]pyridin-5-one
• Synonyms: 3-Acetyl-2-methyl-5H-[1]benzopyrano[2,3-b]pyridin-5-one; 3-乙酰基-2-甲基-5H-[1]苯并吡喃并[2,3-b]吡啶-5-酮

Database IDs

• CAS Number: 67867-47-4
• MDL Number: MFCD00191705
• PubChem SID: 162240137; 24865064
• PubChem CID: 617281

CALCULATED PROPERTIES

• Acid pKa: 15.69313
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0254393
• LogD (pH = 7.4): 2.025443
• Log P: 2.025443
• Molar Refractivity: 69.9672 cm^3
• Polarizability: 26.592981 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-214 °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: 99%
• Empirical Formula (Hill Notation): C15H11NO3

DETAILS

Sigma Aldrich - 402222

Packaging
1 g in glass bottle