1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one supplier

Name
1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one
EINECS 1533716-785-6
CAS No. 55314-16-4
Article Data88
CAS DataBase
Density 1.071 g/cm³
Solubility
Melting Point 86-88 °C
Formula C₁₀H₁₂N₂O
Boiling Point 281.442 °C at 760 mmHg
Molecular Weight 176.218
Flash Point 124.012 °C
Transport Information
Appearance Off-White Solid
Safety 26-36/37/39
Risk Codes 22-36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 3-(Dimethylamino)-1-(3-pyridinyl)-2-propen-1-one;3-Dimethylamino-1-(3-pyridyl)-2-propen-1-one;3-Dimethylamino-1-(pyridin-3-yl)propenone;
PSA 33.20000
LogP 1.33960

1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one Specification

The 1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one, with the CAS registry number 55314-16-4, is also known as 3-Dimethylamino-1-(pyridin-3-yl)propenone. It belongs to the product categories of Heterocycles; Chemical Amines; Amines; Bases & Related Reagents; Intermediates & Fine Chemicals; Nucleotides; Pharmaceuticals. This chemical's molecular formula is C₁₀H₁₂N₂O and molecular weight is 176.21. What's more, its systematic name is 3-(Dimethylamino)-1-(3-pyridinyl)-2-propen-1-one. This chemical is used as a kind of imatinib intermediate.

Physical properties of 1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one are: (1)ACD/LogP: 0.971; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.23; (4)ACD/LogD (pH 7.4): 0.95; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 3.04; (7)ACD/KOC (pH 5.5): 14.45; (8)ACD/KOC (pH 7.4): 75.80; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 33.2 Å²; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 52.05 cm³; (15)Molar Volume: 164.576 cm³; (16)Polarizability: 20.634×10^-24cm³; (17)Surface Tension: 42.0 dyne/cm; (18)Density: 1.071 g/cm³; (19)Flash Point: 124.012 °C; (20)Enthalpy of Vaporization: 52.024 kJ/mol; (21)Boiling Point: 281.442 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C=CN(C)C)c1cccnc1
(2)Std. InChI: InChI=1S/C10H12N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-8H,1-2H3
(3)Std. InChIKey: MZLRFUCMBQWLNV-UHFFFAOYSA-N

Product Name

1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one

1-(3-Pyridyl)-3-(dimethylamino)-2-propen-1-one Specification

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