Isoniazid Impurity E

CAT: 1299-RM-I221205-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-I221205-03Size:50 mg

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CAS Number

31599-25-4

Synonyms

3,6-di (pyridin-4-yl) -1,4-dihydro-1,2,4,5-tetrazine

Molecular Formula

C12H10N6

Molecular Weight

238.25

Target Alternative Name

Isoniazid

Product Name Synonym

3,6-di (pyridin-4-yl) -1,4-dihydro-1,2,4,5-tetrazine

Chemical Information

3,6-Di(pyridin-4-yl)-1,4-dihydro-1,2,4,5-tetrazine

CAS Number	31599-25-4
PubChem CID	701509
IUPAC Name	3,6-dipyridin-4-yl-1,4-dihydro-1,2,4,5-tetrazine
Molecular Formula	C12H10N6
Molecular Weight	238.25
XLogP	1.2
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	18
Formal Charge	0
Complexity	304

SMILES

C1=CN=CC=C1C2=NNC(=NN2)C3=CC=NC=C3

InChI

InChI=1S/C12H10N6/c1-5-13-6-2-9(1)11-15-17-12(18-16-11)10-3-7-14-8-4-10/h1-8H,(H,15,16)(H,17,18)

InChIKey

QWYDFEKBBFVMQW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 31599-25-4

CID: 701509

Formula: C12H10N6

MW: 238.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	238.25
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	238.09669434
Monoisotopic Mass	238.09669434
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	304
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
RM-I221211-01	Isoniazid Impurity 11
RM-I221212-01	Isoniazid Impurity 12
RM-I221208-01	Isoniazid Impurity H
RM-I221207-01	Isoniazid Impurity G
RM-I221206-01	Isoniazid Impurity F
RM-I221202-01	Isoniazid Impurity B
RM-I221213-01	Isoniazid Impurity 13
RM-I221210-01	Isoniazid Impurity 10
RM-I221204-01	Isoniazid Impurity D
RM-I221203-01	Isoniazid Impurity C; Nicotinamide EP Impurity B