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104617-51-8

Basic Information
CAS No.: 104617-51-8
Name: 6-Acetamido-2-amino-4,5,6,7-tetrahydrobenzothiazole
Article Data: 8
Molecular Structure:
Molecular Structure of 104617-51-8 (6-Acetamido-2-amino-4,5,6,7-tetrahydrobenzothiazole)
Formula: C9H13N3OS
Molecular Weight: 211.288
Synonyms: 6-Acetylamino-2-amino-4,5,6,7-tetrahydrobenzothiazole;
EINECS: 600-590-5
Density: 1.311 g/cm3
Boiling Point: 503.343 °C at 760 mmHg
Flash Point: 258.213 °C
Appearance: Colorless transparent liquid
PSA: 96.25000
LogP: 1.69080
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  • N-(2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetamide

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    104617-51-8

    N-(2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetamide

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    high purity Application:Drug intermediates Materials intermediates and active molecules

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Specification

This chemical is called 6-Acetamido-2-amino-4,5,6,7-tetrahydrobenzothiazole, and its systematic name is N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetamide. With the molecular formula of C9H13N3OS, its molecular weight is 211.28. The CAS registry number of this chemical is 104617-51-8.

Other characteristics of the 6-Acetamido-2-amino-4,5,6,7-tetrahydrobenzothiazole can be summarised as followings: (1)ACD/LogP: 0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.35; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.06; (6)ACD/KOC (pH 5.5): 6.95; (7)ACD/KOC (pH 7.4): 35.81; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 96.25 Å2; (12)Index of Refraction: 1.608; (13)Molar Refractivity: 55.78 cm3; (14)Molar Volume: 161.1 cm3; (15)Polarizability: 22.11×10-24cm3; (16)Surface Tension: 62.1 dyne/cm; (17)Density: 1.31 g/cm3; (18)Flash Point: 258.2 °C; (19)Enthalpy of Vaporization: 77.26 kJ/mol; (20)Boiling Point: 503.3 °C at 760 mmHg; (21)Vapour Pressure: 2.93E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: CC(=O)NC1CCc2nc(N)sc2C1
2.InChI: InChI=1/C9H13N3OS/c1-5(13)11-6-2-3-7-8(4-6)14-9(10)12-7/h6H,2-4H2,1H3,(H2,10,12)(H,11,13)
3.InChIKey: QXKCTWPNUINDQK-UHFFFAOYAP