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93076-03-0

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Basic Information
CAS No.: 93076-03-0
Name: 3-(2-Chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one hydrochloride
Molecular Structure:
Molecular Structure of 93076-03-0 (3-(2-Chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one hydrochloride)
Formula: C11H15ClN2O.HCl
Molecular Weight: 263.167
Synonyms: 4H-Pyrido[1,2-a]pyrimidin-4-one,3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-, monohydrochloride (9CI);3-(2-Chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-1-iumchloride;3-(2-Chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-onehydrochloride;
EINECS: 424-530-0
Boiling Point: 367.6 °C at 760 mmHg
Flash Point: 176.1 °C
PSA: 34.89000
LogP: 2.47130
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Specification

The systematic name of this chemical is 3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one hydrochloride. With the CAS registry number 93076-03-0, it is also named as 4H-pyrido[1,2-a]pyrimidin-4-one, 3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-, hydrochloride (1:1). It is white or off-white crystal which is used as intermediate in organic synetheses.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.62; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 32.67 Å2; (7)Flash Point: 176.1 °C; (8)Enthalpy of Vaporization: 62.63 kJ/mol; (9)Boiling Point: 367.6 °C at 760 mmHg; (10)Vapour Pressure: 9.25E-06 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:Cl.O=C2C(/CCCl)=C(/C)\N=C1\CCCCN12
2. InChI:InChI=1/C11H15ClN2O.ClH/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8;/h2-7H2,1H3;1H 
3. InChIKey:OPYLAGAQMHMBNY-UHFFFAOYAS
4. Std. InChI:InChI=1S/C11H15ClN2O.ClH/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8;/h2-7H2,1H3;1H 
5. Std. InChIKey:OPYLAGAQMHMBNY-UHFFFAOYSA-N