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18591-81-6

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Basic Information
CAS No.: 18591-81-6
Name: 3-amino-4-mercapto-6-methylpyridazine
Molecular Structure:
Molecular Structure of 18591-81-6 (3-amino-4-mercapto-6-methylpyridazine)
Formula: C5H7N3S
Molecular Weight: 141.197
Synonyms: 3-Amino-4-mercapto-6-methylpyridazine;Pyridazine S1;
Density: 1.43 g/cm3
Boiling Point: 259 °C at 760 mmHg
Flash Point: 110.4 °C
PSA: 90.60000
LogP: 1.23710
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Specification

The 3-Amino-6-Methyl-4-Pyridazinethiol, with the CAS registry number 18591-81-6, has the systematic name of 3-amino-6-methylpyridazine-4(1H)-thione. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C5H7N3S.

The characteristics of 3-Amino-6-Methyl-4-Pyridazinethiol are as followings: (1)ACD/LogP: -0.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.37; (4)ACD/LogD (pH 7.4): -2.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 50.93 Å2; (13)Index of Refraction: 1.705; (14)Molar Refractivity: 38.19 cm3; (15)Molar Volume: 98.2 cm3; (16)Polarizability: 15.14×10-24cm3; (17)Surface Tension: 49.4 dyne/cm; (18)Density: 1.43 g/cm3; (19)Flash Point: 110.4 °C; (20)Enthalpy of Vaporization: 49.66 kJ/mol; (21)Boiling Point: 259 °C at 760 mmHg; (22)Vapour Pressure: 0.0133 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C\1C(=N/N/C(=C/1)C)\N
(2)InChI: InChI=1/C5H7N3S/c1-3-2-4(9)5(6)8-7-3/h2H,1H3,(H2,6,8)(H,7,9)
(3)InChIKey: JTHLLGLZDYRCRX-UHFFFAOYAI

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1637mg/kg (1637mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: CYANOSIS		 Pharmazie. Vol. 37, Pg. 136, 1982.
 
rat LD50 oral 1975mg/kg (1975mg/kg)   Pharmazie. Vol. 37, Pg. 285, 1982.