2-oxo-1,2-dihydropyridin-3-yl acetate

• ChemBase ID: 135500
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: CC(=O)Oc1ccc[nH]c1=O
• Canonical SMILES: CC(=O)Oc1ccc[nH]c1=O
• InChI: InChI=1S/C7H7NO3/c1-5(9)11-6-3-2-4-8-7(6)10/h2-4H,1H3,(H,8,10)
• InChIKey: AVXFMBRAPTYFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydropyridin-3-yl acetate
• IUPAC Traditional name: 2-oxo-1H-pyridin-3-yl acetate
• Synonyms: 1,2-Dihydro-2-oxo-3-pyridyl acetate; 3-Acetoxy-2(1H)-pyridone; 1,2-二氢-2-氧代-3-吡啶乙酸酯; 3-乙酰氧基-2(1H)-吡啶酮

Database IDs

• CAS Number: 61296-14-8
• EC Number: 262-698-5
• MDL Number: MFCD00006014
• PubChem SID: 162229774
• PubChem CID: 97266

CALCULATED PROPERTIES

• Acid pKa: 10.5675535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31913945
• LogD (pH = 7.4): -0.31939766
• Log P: -0.31913614
• Molar Refractivity: 39.1642 cm^3
• Polarizability: 14.453401 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-149 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H7NO3