3-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 68478
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: c1(=O)c(ccc[nH]1)C
• Canonical SMILES: O=c1[nH]cccc1C
• InChI: InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)
• InChIKey: MVKDNXIKAWKCCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 2(1H)-pyridinone, 3-methyl-
• Synonyms: 3-Methylpyridin-2(1H)-one; 2-Hydroxy-3-methylpyridine; 3-methyl-1,2-dihydropyridin-2-one; 2-Hydroxy-3-methylpyridine; 3-Methyl-2-pyridinol; 3-Methyl-2-pyridone; 2-羟基-3-甲基吡啶; 3-甲基-2-吡啶酮

Database IDs

• CAS Number: 1003-56-1
• EC Number: 213-710-2
• MDL Number: MFCD00039704
• Beilstein Number: 1422044
• PubChem SID: 162034209; 24881435
• PubChem CID: 70481

CALCULATED PROPERTIES

• Acid pKa: 11.6523485
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4124121
• LogD (pH = 7.4): 0.41239086
• Log P: 0.4124124
• Molar Refractivity: 32.4024 cm^3
• Polarizability: 11.777422 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-142°C; 139-143 °C(lit.)
• Hydrophobicity(logP): -0.073

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-37/38-41
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 97+%
• Empirical Formula (Hill Notation): C6H7NO

DETAILS

Sigma Aldrich - 593311

Packaging
1 g in glass bottle