2(3H)-Benzothiazolone, 6-amino- supplier

Name
2(3H)-Benzothiazolone,7-amino-(9CI)
EINECS
CAS No. 245070-78-4
Density 1.473 g/cm³
Solubility
Melting Point 179-181oC
Formula C₇H₆N₂OS
Boiling Point 394.6oC at 760 mmHg
Molecular Weight 166.203
Flash Point 192.4oC
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 6-Amino-3H-benzothiazol-2-one;6-Aminobenzothiazolone;6-Amino-2(3H)-benzothiazolone;2(3H)-Benzothiazolone,7-amino-(9CI);
PSA 87.12000
LogP 1.75300

2(3H)-Benzothiazolone, 6-amino- Specification

The systematic name of 2(3H)-Benzothiazolone, 6-amino- is 6-amino-1,3-benzothiazol-2(3H)-one. With the CAS registry number 245070-78-4, it is also named as 6-Aminobenzothiazolone. The product's category is Benzothiazole. In addition, its molecular formula is C₇H₆N₂OS and molecular weight is 166.203.

The other characteristics of 2(3H)-Benzothiazolone, 6-amino- can be summarized as: (1)ACD/LogP: 0.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.45; (4)ACD/LogD (pH 7.4): 0.48; (5)ACD/BCF (pH 5.5): 1.27; (6)ACD/BCF (pH 7.4): 1.36; (7)ACD/KOC (pH 5.5): 40.51; (8)ACD/KOC (pH 7.4): 43.3; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 48.85 Å²; (13)Index of Refraction: 1.731; (14)Molar Refractivity: 45.08 cm³; (15)Molar Volume: 112.8 cm³; (16)Polarizability: 17.87×10^-24cm³; (17)Surface Tension: 69.8 dyne/cm; (18)Density: 1.473 g/cm³.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C2Sc1cc(ccc1N2)N
(2)InChI: InChI=1/C7H6N2OS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
(3)InChIKey: CLYCLRFHPKKUBR-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C7H6N2OS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
(5)Std. InChIKey: CLYCLRFHPKKUBR-UHFFFAOYSA-N

Product Name

2(3H)-Benzothiazolone,7-amino-(9CI)

2(3H)-Benzothiazolone, 6-amino- Specification

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