3-acetyl-2,7-dimethyl-5H-chromeno[2,3-b]pyridin-5-one

• ChemBase ID: 145699
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: Cc1ccc2c(c1)c(=O)c1cc(c(nc1o2)C)C(=O)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)C)C
• InChI: InChI=1S/C16H13NO3/c1-8-4-5-14-12(6-8)15(19)13-7-11(10(3)18)9(2)17-16(13)20-14/h4-7H,1-3H3
• InChIKey: XUDCPGKZAWCMIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2,7-dimethyl-5H-chromeno[2,3-b]pyridin-5-one
• IUPAC Traditional name: 3-acetyl-2,7-dimethylchromeno[2,3-b]pyridin-5-one
• Synonyms: 3-Acetyl-2,7-dimethyl-5H-[1]benzopyrano[2,3-b]pyridin-5-one; 3-乙酰基-2,7-二甲基-5H-[1]苯并吡喃[2,3-b]吡啶-5-酮

Database IDs

• CAS Number: 67867-48-5
• MDL Number: MFCD00191703
• PubChem SID: 24865066; 162239902
• PubChem CID: 659276

CALCULATED PROPERTIES

• Acid pKa: 15.693444
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5388608
• LogD (pH = 7.4): 2.5388644
• Log P: 2.5388644
• Molar Refractivity: 75.0084 cm^3
• Polarizability: 28.355583 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-189 °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: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C16H13NO3

DETAILS

Sigma Aldrich - 402230

Packaging
1, 5 g in glass bottle