Pyrithioxin

CAT: 0127-BUP17011-03Size: 200 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP17011-03Size:200 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1098-97-1

Synonyms

Pyridoxine disulfide, Encefabol, Vitamin B6 disulfide, Pyritinol, Bonifen

Purity

=98%

Smiles

Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O

Chemical Information

Pyritinol

Pyritinol is a member of methylpyridines.

CAS Number	1098-97-1
PubChem CID	14190
IUPAC Name	5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
Molecular Formula	C16H20N2O4S2
Molecular Weight	368.5
XLogP	1.2
Topological Polar Surface Area	157
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	24
Formal Charge	0
Complexity	346

SMILES

CC1=NC=C(C(=C1O)CO)CSSCC2=CN=C(C(=C2CO)O)C

InChI

InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3

InChIKey

SIXLXDIJGIWWFU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1098-97-1

CID: 14190

Formula: C16H20N2O4S2

MW: 368.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	368.5
XLogP3	1.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	368.08644947
Monoisotopic Mass	368.08644947
Topological Polar Surface Area	157 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	346
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
Compound Is Canonicalized	Yes

Catalog	Name
T0905-01	Pyrithioxin
FP63879-01	Pyrithioxin dihydrochloride
HY-B0910A-01	Pyrithioxin (dihydrochloride)
AR-P33404-01	Pyrithioxin DiHCl
A17540-100	Pyrithioxin 100mg
A17540-500	Pyrithioxin 500mg
A17540-200	Pyrithioxin 200mg
A17540-25	Pyrithioxin 25mg