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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Bta-1, 439858-28-3, 4-(benzo[d]thiazol-2-yl)-n-methylaniline, 2-(4'-methylaminophenyl)benzothiazole, Bta-eg4, Chembl93334

Molecular Formula

C₁₄H₁₂N₂S

Molecular Weight

240.33 g/mol

InChI Key

FHJRKGXJBXPBGA-UHFFFAOYSA-N

1 2D Structure

Benzo-Thiazole-Aniline-1-Methyl

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(1,3-benzothiazol-2-yl)-N-methylaniline

2.1.2 InChI

InChI=1S/C14H12N2S/c1-15-11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)17-14/h2-9,15H,1H3

2.1.3 InChI Key

FHJRKGXJBXPBGA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2-(4'-methylaminophenyl)benzothiazole

2.2.2 Depositor-Supplied Synonyms

1. Bta-1

2. 439858-28-3

3. 4-(benzo[d]thiazol-2-yl)-n-methylaniline

4. 2-(4'-methylaminophenyl)benzothiazole

5. Bta-eg4

6. Chembl93334

7. 921193-28-4

8. 2-(4-methylaminophenyl)benzothiazole

9. Schembl493341

10. Zinc9200

11. Dtxsid90431602

12. Bdbm50109052

13. Akos003383867

14. Hy-w278021

15. Bta-1, >=98% (hplc), Solid

16. Ncgc00165760-01

17. (4-benzothiazol-2-yl-phenyl)-methyl-amine

18. Cs-0323149

19. [4-(1,3-benzothiazol-2-yl)phenyl]methylamine

20. 10.14272/fhjrkgxjbxpbga-uhfffaoysa-n.1

21. 6x-7042

22. 858b283

23. Doi:10.14272/fhjrkgxjbxpbga-uhfffaoysa-n.1

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₂N₂S
Molecular Weight	240.33 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	240.07211956 g/mol
Monoisotopic Mass	240.07211956 g/mol
Topological Polar Surface Area	53.2 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	251
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1