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4-Aminobenzothiazole

CAT: 0127-OR346148Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-OR346148Size:1 Each
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CAS Number
1123-51-9
Synonyms
Benzothiazol-4-amine
MDL Number
MFCD00672135
Purity
=95%
Smiles
Nc1cccc2scnc12

Chemical Information

4-Benzothiazolamine
CAS Number1123-51-9
PubChem CID298490
IUPAC Name1,3-benzothiazol-4-amine
Molecular FormulaC7H6N2S
Molecular Weight150.20
XLogP1.7
Topological Polar Surface Area67.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity129
SMILES
C1=CC(=C2C(=C1)SC=N2)N
InChI
InChI=1S/C7H6N2S/c8-5-2-1-3-6-7(5)9-4-10-6/h1-4H,8H2
InChIKey
DUGYIAXAVYWYOR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Benzothiazolamine
CAS: 1123-51-9
CID: 298490
Formula: C7H6N2S
MW: 150.20
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight150.20
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass150.02516937
Monoisotopic Mass150.02516937
Topological Polar Surface Area67.2 Ų
Heavy Atom Count10
Formal Charge0
Complexity129
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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