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Home> Encyclopedia > Hot Product Listed 6   > 6-Benzothiazolamine,2-chloro-
64192-56-9 structure

6-Benzothiazolamine,2-chloro-

Iupac Name:(Z)-7-[(1S,4R,6R)-4-[(E)-oct-6-enyl]-2,
3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid
CAS No.:64192-56-9
Molecular Weight:332.48028
Molecular Formula:C5H4IN3O3 (isomer)
Names and Identifiers
Synonyms

2-Chloro-6-aminobenzothiazole 6-Amino-2-chlorobenzothiazole Benzothiazole,6-amino-2-chloro- (6CI,7CI,8CI)

Inchi
InChI=1/C20H32N2O2/c1-2-3-4-5-8-11-14-20-15-17(18(16-20)21-22-20)12-9-6-7-10-13-19(23)24/h2-3,6,9,17-18H,4-5,7-8,10-16H2,1H3,(H,23,24)/b3-2+,9-6-/t17-,18+,20-/m1/s1
Canonical Smiles
CC=CCCCCCC12CC(C(C1)N=N2)CC=CCCCC(=O)O
Isomers Smiles
C/C=C/CCCCC[C@@]12C[C@H]([C@H](C1)N=N2)C/C=C\CCCC(=O)O
Properties
Refractive Index
1.552
Safety and Handling
Specification

The cas register number of 2-Chlorobenzothiazo-6-amine is 2406-90-8. It also can be called as 6-Amino-2-chlorobenzothiazole and the Systematic name about this chemical is 2-chloro-1,3-benzothiazol-6-amine. It belongs to the Benzothiazole.

Physical properties about 2-Chlorobenzothiazo-6-amine are: (1)ACD/LogP: 1.67; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 25; (5)ACD/BCF (pH 7.4): 25; (6)ACD/KOC (pH 5.5): 344; (7)ACD/KOC (pH 7.4): 344; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 67.15Å2; (12)Index of Refraction: 1.763; (13)Molar Refractivity: 49.702 cm3; (14)Molar Volume: 120.483 cm3; (15)Polarizability: 19.703x10-24cm3; (16)Surface Tension: 71.308 dyne/cm; (17)Enthalpy of Vaporization: 58.053 kJ/mol.

Preparation: this chemical can be prepared by 6-azido-2-chloro-benzothiazole. This reaction will need reagent 3M potassium methoxide and solvent dioxane, methanol. The yield is about 33 %.

Uses of 2-Chlorobenzothiazo-6-amine: it can be used to produce N-(2-chloro-benzothiazol-6-yl)anthranilic acid with 2-bromo-benzoic acid. This reaction will need reagent K2CO3, Cu, KI and solvent butan-2-one with reaction time of 2 hours. The yield is about 76%.

You can still convert the following datas into molecular structure:
(1)SMILES: Nc1ccc2nc(Cl)sc2c1
(2)InChI: InChI=1/C7H5ClN2S/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H,9H2
(3)InChIKey: YPTWPDOGEAHMOR-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H5ClN2S/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H,9H2
(5)Std. InChIKey: YPTWPDOGEAHMOR-UHFFFAOYSA-N

Computational chemical data
  • Molecular Weight:332.48028g/mol
  • Molecular Formula:C5H4IN3O3
  • Exact Mass:332.246378
  • Monoisotopic Mass:332.246378
  • Complexity:484
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:62
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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Recommended Suppliers
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  • Fax:
  • Tel:1-631-5046093
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