(2E)-3-(dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one

• ChemBase ID: 22299
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1cnc(cc1)C(=O)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C(=O)c1ccccn1)C
• InChI: InChI=1S/C10H12N2O/c1-12(2)8-6-10(13)9-5-3-4-7-11-9/h3-8H,1-2H3/b8-6+
• InChIKey: BWERGHWJEBQNQV-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one; 3-(dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one; 3-(dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one
• Synonyms: 3-Dimethylamino-1-pyridin-2-yl-propenone; 2-[3-(Dimethylamino)acryloyl]pyridine; 3-(Dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one; (E)-3-Dimethylamino-1-(2-pyridyl)-2-propen-1-one; 3-(Dimethylamino)-1-(2-pyridyl)-2-propen-1-one; (E)-3-(dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one; (E)-3-二甲基胺基-1-(2-吡啶基)-2-丙烯-1-酮; 3-(二甲氨基)-1-(2-吡啶基)-2-丙烯-1-酮

Database IDs

• CAS Number: 66521-54-8
• MDL Number: MFCD00115039
• PubChem SID: 160985606; 24873554
• PubChem CID: 5369159

CALCULATED PROPERTIES

• Acid pKa: 16.257391
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0432575
• LogD (pH = 7.4): 1.0433974
• Log P: 1.0433992
• Molar Refractivity: 52.2841 cm^3
• Polarizability: 19.587866 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C; 126-130 °C(lit.); 126-130°C; 130-132°C
• Boiling Point: 281°C
• Density: 1.07

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H12N2O

DETAILS

Sigma Aldrich - 511676

Packaging
25 g in glass bottle