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Basic Information
CAS No.: 71109-34-7
Name: 3-METHYL-ISOTHIAZOLO[5,4-B]PYRIDINE
Article Data: 5
Molecular Structure:
Molecular Structure of 71109-34-7 (3-METHYL-ISOTHIAZOLO[5,4-B]PYRIDINE)
Formula: C7H6N2S
Molecular Weight: 150.204
Synonyms: 3-methyl[1,2]thiazolo[5,4-b]pyridine;3-methylisothiazolo[5,4-b]pyridine;
Density: 1.298 g/cm3
Melting Point: 83.1-84.5 °C
Boiling Point: 178.723 °C at 760 mmHg
Flash Point: 60.212 °C
PSA: 54.02000
LogP: 1.99970
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    3-METHYL-ISOTHIAZOLO[5,4-B]PYRIDINEAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The Isothiazolo[5,4-b]pyridine,3-methyl-, with cas registry number of 71109-34-7, has the systematic name and IUPAC name of 3-methyl[1,2]thiazolo[5,4-b]pyridine. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H6N2S.

The characteristics of Isothiazolo[5,4-b]pyridine,3-methyl- are as followings: (1)ACD/LogP: 0.97; (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): 3; (7)ACD/KOC (pH 5.5): 79; (8)ACD/KOC (pH 7.4): 80; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.02 Å2; (13)Index of Refraction: 1.675; (14)Molar Refractivity: 43.487 cm3; (15)Molar Volume: 115.751 cm3; (16)Polarizability: 17.24×10-24cm3; (17)Surface Tension: 58.562 dyne/cm; (18)Density: 1.298 g/cm3; (19)Flash Point: 60.212 °C; (20)Enthalpy of Vaporization: 39.798 kJ/mol; (21)Boiling Point: 178.723 °C at 760 mmHg; (22)Vapour Pressure: 1.319 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1c2cccnc2sn1
(2)InChI: InChI=1/C7H6N2S/c1-5-6-3-2-4-8-7(6)10-9-5/h2-4H,1H3
(3)InChIKey: LTWINMJBBFVXGY-UHFFFAOYAM