Pyridoxine Impurity 15

CAT: 1299-RM-P685915-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P685915-01Size:10 mg

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CAS Number

96181-47-4

Synonyms

4- ((4,5-bis (hydroxymethyl) -2-methylpyridin-3-yl) oxy) -4-oxobutanoic acid

Molecular Formula

C12H15NO6

Molecular Weight

269.25

Target Alternative Name

Pyridoxine

Product Name Synonym

4- ((4,5-bis (hydroxymethyl) -2-methylpyridin-3-yl) oxy) -4-oxobutanoic acid

Chemical Information

4-[[4,5-Bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-4-oxobutanoic acid

CAS Number	96181-47-4
PubChem CID	131888398
IUPAC Name	4-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-4-oxobutanoic acid
Molecular Formula	C12H15NO6
Molecular Weight	269.25
XLogP	-0.9
Topological Polar Surface Area	117
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	19
Formal Charge	0
Complexity	321

SMILES

CC1=NC=C(C(=C1OC(=O)CCC(=O)O)CO)CO

InChI

InChI=1S/C12H15NO6/c1-7-12(19-11(18)3-2-10(16)17)9(6-15)8(5-14)4-13-7/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)

InChIKey

OYIOYBMRNQHXPK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 96181-47-4

CID: 131888398

Formula: C12H15NO6

MW: 269.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	269.25
XLogP3	-0.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	269.08993720
Monoisotopic Mass	269.08993720
Topological Polar Surface Area	117 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	321
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