Pyridoxine Impurity 14

CAT: 1299-RM-P685914-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P685914-01Size:10 mg

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CAS Number

76963-36-5

Synonyms

5-hydroxy-3,4-bis (hydroxymethyl) -6-methylpyridin-2 (1H) -one

Molecular Formula

C8H11NO4

Molecular Weight

185.18

Target Alternative Name

Pyridoxine

Product Name Synonym

5-hydroxy-3,4-bis (hydroxymethyl) -6-methylpyridin-2 (1H) -one

Chemical Information

6-Hydroxypyridoxine

metabolite of pyridoxine; structure given in first source

CAS Number	76963-36-5
PubChem CID	131731
IUPAC Name	5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-1H-pyridin-2-one
Molecular Formula	C8H11NO4
Molecular Weight	185.18
XLogP	-1.2
Topological Polar Surface Area	89.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	303

SMILES

CC1=C(C(=C(C(=O)N1)CO)CO)O

InChI

InChI=1S/C8H11NO4/c1-4-7(12)5(2-10)6(3-11)8(13)9-4/h10-12H,2-3H2,1H3,(H,9,13)

InChIKey

MDHSCVIVUKOXDV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 76963-36-5

CID: 131731

Formula: C8H11NO4

MW: 185.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	185.18
XLogP3	-1.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	185.06880783
Monoisotopic Mass	185.06880783
Topological Polar Surface Area	89.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	303
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