CAS 82586-71-8

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Also known as: 82586-71-8, 2-dimethylaminomethyl-4-thiazolylmethylchloride hydrochloride, 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-n,n-dimethylmethanamine;hydrochloride, N-{[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}-n,n-dimethylamine hydrochloride, 906649-81-8, 2-dimethyl amino methyl-4-chloro methyl thiazole hcl

Molecular Formula

C₇H₁₂Cl₂N₂S

Molecular Weight

227.15 g/mol

InChI Key

VJJZXQCIDAQYNQ-UHFFFAOYSA-N

1 2D Structure

CAS 82586-71-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-dimethylmethanamine;hydrochloride

2.1.2 InChI

InChI=1S/C7H11ClN2S.ClH/c1-10(2)4-7-9-6(3-8)5-11-7;/h5H,3-4H2,1-2H3;1H

2.1.3 InChI Key

VJJZXQCIDAQYNQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)CC1=NC(=CS1)CCl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 82586-71-8

2. 2-dimethylaminomethyl-4-thiazolylmethylchloride Hydrochloride

3. 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-n,n-dimethylmethanamine;hydrochloride

4. N-{[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}-n,n-dimethylamine Hydrochloride

5. 906649-81-8

6. 2-dimethyl Amino Methyl-4-chloro Methyl Thiazole Hcl

7. N-{[4-(chloromethyl)-1,3-thiazol-2-yl)methyl}-n,n-dimethylamine Hydrochloride

8. Schembl906768

9. Dtxsid20519508

10. Vjjzxqcidaqynq-uhfffaoysa-n

11. Mfcd07787539

12. Ft-0754606

13. 4-chloromethyl-2-dimethylaminomethylthiazole, Hydrochloride

14. {[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}dimethylamine Hydrochloride

15. 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-n,n-dimethylmethanamine--hydrogen Chloride (1/1)

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₂Cl₂N₂S
Molecular Weight	227.15 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	44.4
Heavy Atom Count	12
Formal Charge	0
Complexity	121
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	2