Pyridoxine Impurity 12

CAT: 1299-RM-P685912-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P685912-01Size:10 mg

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CAS Number

1385767-85-0

Synonyms

9-ethoxy-8-methyl-3-propyl-1,5,5a,6,9,9a-hexahydro-6,9-epoxy[1,3]dioxepino[5,6-c]pyridine

Molecular Formula

C14H23NO4

Molecular Weight

269.34

Target Alternative Name

Pyridoxine

Product Name Synonym

9-ethoxy-8-methyl-3-propyl-1,5,5a,6,9,9a-hexahydro-6,9-epoxy[1,3]dioxepino[5,6-c]pyridine

Chemical Information

Pyridoxine Impurity 12

CAS Number	1385767-85-0
PubChem CID	176482751
IUPAC Name	1-ethoxy-11-methyl-5-propyl-4,6,12-trioxa-10-azatricyclo[7.2.1.02,8]dodec-10-ene
Molecular Formula	C14H23NO4
Molecular Weight	269.34
XLogP	1.1
Topological Polar Surface Area	49.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	19
Formal Charge	0
Complexity	372

SMILES

CCCC1OCC2C(CO1)C3(C(=NC2O3)C)OCC

InChI

InChI=1S/C14H23NO4/c1-4-6-12-16-7-10-11(8-17-12)14(18-5-2)9(3)15-13(10)19-14/h10-13H,4-8H2,1-3H3

InChIKey

GALARBWKLCBLJU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1385767-85-0

CID: 176482751

Formula: C14H23NO4

MW: 269.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	269.34
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	269.16270821
Monoisotopic Mass	269.16270821
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	372
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes