CAS No.41078-70-0,3-(2-Chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	41078-70-0
Name:	3-(2-Chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one
Article Data:	10

Formula:	C₁₁H₁₁ClN₂O
Molecular Weight:	222.674
Synonyms:	3-(2-Chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one;
EINECS:	255-207-0
Density:	1.28 g/cm³
Melting Point:	144.0 to 148.0 °C
Boiling Point:	348.7 °C at 760 mmHg
Flash Point:	164.7 °C
Appearance:	White solid
PSA:	34.37000
LogP:	1.78420

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Specification

The IUPAC name of 4H-Pyrido[1,2-a]pyrimidin-4-one,3-(2-chloroethyl)-2-methyl- is 3-(2-chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one. With the CAS registry number 41078-70-0, it is also named as 3-(2-Chloroethyl)-6,7,8,9-Tetrahydro-2-Methyl-4H-Pyridin[1,2-A]-PyrimidineC4-One. The product's categories are Heterocyclic Compounds; Bases & Related Reagents; Heterocycles; Intermediates & Fine Chemicals; Nucleotides; Pharmaceuticals. It is white solid which is used as an intermediate in the synthesis of Risperidone.

The other characteristics of 4H-Pyrido[1,2-a]pyrimidin-4-one,3-(2-chloroethyl)-2-methyl- can be summarized as: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Index of Refraction: 1.611; (7)Molar Refractivity: 60.41 cm³; (8)Molar Volume: 173.8 cm³; (9)Polarizability: 23.95×10^-24 cm³; (10)Surface Tension: 44.9 dyne/cm ; (11)Flash Point: 164.7 °C; (12)Enthalpy of Vaporization: 59.31 kJ/mol; (13)Boiling Point: 348.7 °C at 760 mmHg; (14)Vapour Pressure: 4.94E-05 mmHg at 25°C; (15)Rotatable Bond Count: 2; (16)Exact Mass: 222.055991; (17)MonoIsotopic Mass: 222.055991; (18)Topological Polar Surface Area: 32.7; (19)Heavy Atom Count: 15; (20)Complexity: 418.

People can use the following data to convert to the molecule structure.
1. SMILES:ClCCC\1=C(\N=C2\C=C/C=C\N2C/1=O)C
2. InChI:InChI=1/C11H11ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-4,7H,5-6H2,1H3
3. InChIKey:LFTGLYCNMGGMKL-UHFFFAOYAP
4. Std. InChI:InChI=1S/C11H11ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-4,7H,5-6H2,1H3
5. Std. InChIKey:LFTGLYCNMGGMKL-UHFFFAOYSA-N