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113121-36-1
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Basic Information
CAS No.: 113121-36-1
Name: 3-Amino-6-(propylthio)pyridazine
Molecular Structure:
Molecular Structure of 113121-36-1 (3-Amino-6-(propylthio)pyridazine)
Formula: C7H11N3S
Molecular Weight: 169.25
Synonyms: 3-Amino-6-(propylthio)pyridazine;
Density: 1.187 g/cm3
Melting Point: 77-78 °C(Solv: cyclohexane (110-82-7))
Boiling Point: 394.083 °C at 760 mmHg
Flash Point: 192.135 °C
PSA: 77.10000
LogP: 2.14210
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Specification

The systematic name of 3-Amino-6-(propylthio)pyridazine is 6-(propylsulfanyl)pyridazin-3-amine. With the CAS registry number 113121-36-1, it is also named as 3-Pyridazinamine,6-(propylthio)-. The product's molecular formula is C7H11N3S and its molecular weight is 169.25. 

The other characteristics of 3-Amino-6-(propylthio)pyridazine can be summarized as: (1)ACD/LogP: 1.59; (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): 3; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 71; (8)ACD/KOC (pH 7.4): 87; (9)H bond acceptors: 3; (10)H bond donors: 2; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 77.1 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 47.868 cm3; (15)Molar Volume: 142.54 cm3; (16)Polarizability: 18.977×10-24cm3; (17)Surface Tension: 59.124 dyne/cm; (18)Density: 1.187 g/cm3; (19)Flash Point: 192.135 °C; (20)Enthalpy of Vaporization: 64.406 kJ/mol; (21)Boiling Point: 394.083 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Nc1ccc(SCCC)nn1
(2)InChI:InChI=1/C7H11N3S/c1-2-5-11-7-4-3-6(8)9-10-7/h3-4H,2,5H2,1H3,(H2,8,9)
(3)InChIKey:HIHTWKYYVIBJPN-UHFFFAOYAB
(4)Std. InChI:InChI=1S/C7H11N3S/c1-2-5-11-7-4-3-6(8)9-10-7/h3-4H,2,5H2,1H3,(H2,8,9)
(5)Std. InChIKey:HIHTWKYYVIBJPN-UHFFFAOYSA-N