1-ethyl-6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 146636
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: CCn1c(cc(c(c1=O)C#N)C)O
• Canonical SMILES: N#Cc1c(C)cc(n(c1=O)CC)O
• InChI: InChI=1S/C9H10N2O2/c1-3-11-8(12)4-6(2)7(5-10)9(11)13/h4,12H,3H2,1-2H3
• InChIKey: ZSUMNJYQUKCOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• Synonyms: 1-Ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinecarbonitrile; 1-Ethyl-6-hydroxy-4-Methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 28141-13-1
• EC Number: 248-865-5
• MDL Number: MFCD00142624
• PubChem SID: 162240830; 24867508
• PubChem CID: 119879

CALCULATED PROPERTIES

• Acid pKa: 6.9107385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77200437
• LogD (pH = 7.4): 0.17774609
• Log P: 0.7885474
• Molar Refractivity: 58.3047 cm^3
• Polarizability: 17.799332 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244-247 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H10N2O2

DETAILS

Sigma Aldrich - 439452

Packaging
25 g in glass bottle