CAS No.5418-94-0,2-a)pyrimidin-4-one,2-chloro-4h-pyrido( Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5418-94-0
Name:	2-a)pyrimidin-4-one,2-chloro-4h-pyrido(
Article Data:	7

Formula:	C₈H₅ClN₂O
Molecular Weight:	180.593
Synonyms:	2-Chloro-4H-pyrido[1,2-a]pyrimidin-4-one;NSC 10546;
Density:	1.42g/cm³
Boiling Point:	287°Cat760mmHg
Flash Point:	127.3°C
PSA:	34.37000
LogP:	1.34790

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Specification

The 2-Chloro-4H-pyrido[1,2-a]pyrimidin-4-one, with the cas registry number of 5418-94-0, has the IUPAC name of 2-chloropyrido[1,2-a]pyrimidin-4-one. And the molecular formula of the chemical is C₈H₅ClN₂O.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.39; (4)ACD/LogD (pH 7.4): 0.39; (5)ACD/BCF (pH 5.5): 1.17; (6)ACD/BCF (pH 7.4): 1.17; (7)ACD/KOC (pH 5.5): 38.89; (8)ACD/KOC (pH 7.4): 38.89; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 32.67 Å²; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 46.77 cm³; (15)Molar Volume: 126.3 cm³; (16)Polarizability: 18.54×10^-24cm³; (17)Surface Tension: 53.7 dyne/cm; (18)Density: 1.42 g/cm³; (19)Flash Point: 127.3 °C; (20)Enthalpy of Vaporization: 52.61 kJ/mol; (21)Boiling Point: 287 °C at 760 mmHg; (22)Vapour Pressure: 0.00256 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC=1\N=C2\C=C/C=C\N2C(=O)C=1
(2)InChI: InChI=1/C8H5ClN2O/c9-6-5-8(12)11-4-2-1-3-7(11)10-6/h1-5H
(3)InChIKey: CGGMQFDVKUHJED-UHFFFAOYAR

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	180mg/kg (180mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03330,