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98594-47-9

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Basic Information
CAS No.: 98594-47-9
Name: Propyl 6-aminopyridazine-3-carboxylate
Molecular Structure:
Molecular Structure of 98594-47-9 (Propyl 6-aminopyridazine-3-carboxylate)
Formula: C8H11N3O2
Molecular Weight: 181.19184
Synonyms: QC-5787
EINECS: 200-001-2
Density: 1.215g/cm3
Melting Point: 141-142 °C
Boiling Point: 417.464 °C at 760 mmHg
Flash Point: 206.275 °C
PSA: 78.10000
LogP: 1.20680
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Specification

The Propyl 6-aminopyridazine-3-carboxylate, with CAS registry number 98594-47-9, has the systematic name of propyl 6-aminopyridazine-3-carboxylate. Besides this, it is also called 3-pyridazinecarboxylic acid, 6-amino-, propyl ester.And the chemical formula of this chemical is C8H11N3O2.

Physical properties of Propyl 6-aminopyridazine-3-carboxylate: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 8; (6)ACD/BCF (pH 7.4): 8; (7)ACD/KOC (pH 5.5): 154; (8)ACD/KOC (pH 7.4): 154; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 78.1 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 47.71 cm3; (15)Molar Volume: 149.067 cm3; (16)Polarizability: 18.914×10-24cm3; (17)Surface Tension: 54.93 dyne/cm; (18)Enthalpy of Vaporization: 67.086 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Nc1ccc(nn1)C(=O)OCCC
(2)InChI: InChI=1/C8H11N3O2/c1-2-5-13-8(12)6-3-4-7(9)11-10-6/h3-4H,2,5H2,1H3,(H2,9,11)
(3)InChIKey: SQGFVDKTRNTRDL-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H11N3O2/c1-2-5-13-8(12)6-3-4-7(9)11-10-6/h3-4H,2,5H2,1H3,(H2,9,11)
(5)Std. InChIKey: SQGFVDKTRNTRDL-UHFFFAOYSA-N