Thiamine-d3 hydrochloride

CAT: 0926-FT183977-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-FT183977-01Size:1 mg

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CAS Number

2241872-28-4

Synonyms

3-[ (4-Amino-2- (methyl-d3) -5-pyrimidinyl) methyl]-5- (2-hydroxyethyl) -4-methyl-chloridethiazolium hydrochloride

Smiles

C ([N+]=1C (C) =C (CCO) SC1) C=2C (N) =NC (C ([2H]) ([2H]) [2H]) =NC2.[Cl-].Cl

Molecular Formula

C12H14D3N4OS•HCl•Cl

Molecular Weight

340.29 g/mol

Controlled

Chemical Information

Thiamine-d3 Hydrochloride

CAS Number	2241872-28-4
PubChem CID	57369422
IUPAC Name	2-[3-[[4-amino-2-(trideuteriomethyl)pyrimidin-5-yl]methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride
Molecular Formula	C12H18Cl2N4OS
Molecular Weight	340.3
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	268

SMILES

[2H]C([2H])([2H])C1=NC=C(C(=N1)N)C[N+]2=CSC(=C2C)CCO.Cl.[Cl-]

InChI

InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1/i2D3;;

InChIKey

DPJRMOMPQZCRJU-DHLLOTLESA-M

Chemical Structure

2D Structure

CAS: 2241872-28-4

CID: 57369422

Formula: C12H18Cl2N4OS

MW: 340.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	340.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	339.0766680
Monoisotopic Mass	339.0766680
Topological Polar Surface Area	104 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	268
Isotope Atom Count	3
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

Catalog	Name
FT28200-01	Thiamine hydrochloride
FN167982-01	2’-Nor thiamine hydrochloride
SYB62380-01	Diltiazem-d3 hydrochloride
HHC06402-01	Trifluoperazine-d3 hydrochloride
BC181325-01	Cyclobenzaprine-D3 hydrochloride
PXB92112-01	Pyridoxine-d3 hydrochloride
AC183786-01	Clindamycin-d3 hydrochloride
EDC49663-01	Maprotiline-d3 hydrochloride
XWC88386-01	Heliomethylamine-d3 hydrochloride
LAC08389-01	Buprenorphine-d3 hydrochloride

Catalog	Name
TRC-T344187-10MG	Thiamine-d3 Hydrochloride
HY-N0680S1	Thiamine-d3 (hydrochloride)
TRC-T344186-1MG	Thiamine hydrochloride phosphate-d3
HY-N0680-01	Thiamine (hydrochloride)
TRC-T344185-10G	Thiamine Hydrochloride
sc-205859B	Thiamine, Hydrochloride
AR-T01817-01	Thiamine-d3
RM-T090943-01	Thiamine pyrophosphate-D3