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88820-44-4

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Basic Information
CAS No.: 88820-44-4
Name: 7-chloro-2H-pyrimido[1,2-b]pyridazin-2-one
Molecular Structure:
Molecular Structure of 88820-44-4 (7-chloro-2H-pyrimido[1,2-b]pyridazin-2-one)
Formula: C7H4ClN3O
Molecular Weight: 181.581
Synonyms: 7-chloro-2H-pyrimido[1,2-b]pyridazin-2-one
Density: 1.579g/cm3
Boiling Point: 307.571 °C at 760 mmHg
Flash Point: 139.814 °C
PSA: 47.26000
LogP: 0.74290
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Specification

The 2H-Pyrimido[1,2-b]pyridazin-2-one,7-chloro-, with CAS registry number 88820-44-4, has the systematic name of 7-chloro-2H-pyrimido[1,2-b]pyridazin-2-one. Its molecular weight is 181.5792. And the chemical formula of this chemical is C7H4ClN3O.

Physical properties of 2H-Pyrimido[1,2-b]pyridazin-2-one,7-chloro-: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 11.035; (5)ACD/KOC (pH 7.4): 11.035; (6)#H bond acceptors: 4; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 45.03 Å2; (10)Index of Refraction: 1.716; (11)Molar Refractivity: 45.22 cm3; (12)Molar Volume: 114.966 cm3; (13)Polarizability: 17.927×10-24cm3; (14)Surface Tension: 62.445 dyne/cm; (15)Density: 1.579 g/cm3; (16)Flash Point: 139.814 °C; (17)Enthalpy of Vaporization: 54.818 kJ/mol; (18)Boiling Point: 307.571 °C at 760 mmHg; (19)Vapour Pressure: 0.001 mmHg at 25°C.

Preparation: this chemical can be prepared by 6-chloro-pyridazin-3-ylamine and propynoic acid ethyl ester. This reaction will need reagent ethanol. The reaction time is 2 hour(s). The yield is about 41%.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(nn2c1nc(=O)cc2)Cl
(2)InChI: InChI=1/C7H4ClN3O/c8-5-1-2-6-9-7(12)3-4-11(6)10-5/h1-4H
(3)InChIKey: AMXYHYWWWQIEMQ-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C7H4ClN3O/c8-5-1-2-6-9-7(12)3-4-11(6)10-5/h1-4H
(5)Std. InChIKey: AMXYHYWWWQIEMQ-UHFFFAOYSA-N