1-(5-acetyl-2,4,6-trimethyl-1,4-dihydropyridin-3-yl)ethan-1-one

• ChemBase ID: 107831
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: CC1C(=C(C)NC(=C1C(=O)C)C)C(=O)C
• Canonical SMILES: CC1=C(C(=O)C)C(C(=C(N1)C)C(=O)C)C
• InChI: InChI=1S/C12H17NO2/c1-6-11(9(4)14)7(2)13-8(3)12(6)10(5)15/h6,13H,1-5H3
• InChIKey: BFHJJFUZJSTSBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-2,4,6-trimethyl-1,4-dihydropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-acetyl-2,4,6-trimethyl-1,4-dihydropyridin-3-yl)ethanone
• Synonyms: 3,5-Diacetyl-2,4,6-trimethyl-1,4-dihydropyridine; 3,5-DIACETYL-2,4,6-TRIMETHYL-1,4-DIHYDROPYRIDINE; 3,5-丁二酮-2,4,6-三甲基-1,4-羟基吡啶

Database IDs

• CAS Number: 1081-09-0
• EC Number: 214-099-5
• MDL Number: MFCD00023120
• PubChem SID: 24879498; 162093717
• PubChem CID: 70654

CALCULATED PROPERTIES

• Acid pKa: 18.960205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6401751
• LogD (pH = 7.4): 0.642473
• Log P: 0.64250237
• Molar Refractivity: 62.309 cm^3
• Polarizability: 22.900131 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-159 °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: 97%
• Empirical Formula (Hill Notation): C12H17NO2

DETAILS

MP Biomedicals - 05205169

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 555843

Packaging
5 g in glass bottle