Beclotiamine hydrochloride

CAT: 0926-FB167984-01Size: 0.025 gDry Ice: NoHazardous: No

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CAT#:0926-FB167984-01Size:0.025 g

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CAS Number

7275-24-3

Synonyms

EP Thiamine impurity C

Smiles

CC1=C (SC=[N+]1CC2=CN=C (N=C2N) C) CCCl.Cl.[Cl-]

Molecular Formula

C12H17Cl3N4S

Molecular Weight

355.71 g/mol

Controlled

Chemical Information

5-[[5-(2-Chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine;chloride;hydrochloride

CAS Number	7275-24-3
PubChem CID	24846800
IUPAC Name	5-[[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine;chloride;hydrochloride
Molecular Formula	C12H17Cl3N4S
Molecular Weight	355.7
Topological Polar Surface Area	83.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	268

SMILES

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCCl.Cl.[Cl-]

InChI

InChI=1S/C12H16ClN4S.2ClH/c1-8-11(3-4-13)18-7-17(8)6-10-5-15-9(2)16-12(10)14;;/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16);2*1H/q+1;;/p-1

InChIKey

NFISUTDHQOVXQP-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 7275-24-3

CID: 24846800

Formula: C12H17Cl3N4S

MW: 355.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	355.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	354.023951
Monoisotopic Mass	354.023951
Topological Polar Surface Area	83.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	268
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	3
Compound Is Canonicalized	Yes

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