Nicorandil Impurity 18

CAT: 1299-RM-N031844-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-N031844-01Size:10 mg

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CAS Number

113743-17-2

Synonyms

2- (6-hydroxynicotinamido) ethyl nitrate

Molecular Formula

C8H9N3O5

Molecular Weight

227.17

Target Alternative Name

Nicorandil

Product Name Synonym

2- (6-hydroxynicotinamido) ethyl nitrate

Chemical Information

6-Hydroxy Nicorandil

CAS Number	113743-17-2
PubChem CID	14129968
IUPAC Name	2-[(6-oxo-1H-pyridine-3-carbonyl)amino]ethyl nitrate
Molecular Formula	C8H9N3O5
Molecular Weight	227.17
XLogP	-0.5
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	16
Formal Charge	0
Complexity	368

SMILES

C1=CC(=O)NC=C1C(=O)NCCO[N+](=O)[O-]

InChI

InChI=1S/C8H9N3O5/c12-7-2-1-6(5-10-7)8(13)9-3-4-16-11(14)15/h1-2,5H,3-4H2,(H,9,13)(H,10,12)

InChIKey

KPGQDUMCVZGWBO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 113743-17-2

CID: 14129968

Formula: C8H9N3O5

MW: 227.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	227.17
XLogP3	-0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	227.05422040
Monoisotopic Mass	227.05422040
Topological Polar Surface Area	113 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	368
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-N031840-01	Nicorandil Impurity 14 (Nicorandil Trimer)
RM-N031831-01	Nicorandil Impurity 5
RM-N031830-01	Nicorandil Impurity 4
RM-N031885-01	Nicorandil Impurity 58
RM-N031883-01	Nicorandil Impurity 56
RM-N031898-01	Nicorandil Impurity 70
RM-N031880-01	Nicorandil Impurity 53
RM-N031853-01	Nicorandil Impurity 27
RM-N031854-01	Nicorandil Impurity 28
RM-N031866-01	Nicorandil Impurity 39

Catalog	Name
AR-N01394-01	Nicorandil EP Impurity A (p-Nicorandil)
AR-N08546-01	Nicorandil Impurity 21
AR-N08566-01	Nicorandil Impurity 39
AR-N08549-01	Nicorandil Impurity 24
AR-N08553-01	Nicorandil Impurity 28
AR-N08986-01	Nicorandil Impurity 9
AR-N01402-01	Nicorandil Impurity 5
AR-N08535-01	Nicorandil Impurity 6
AR-N08538-01	Nicorandil Impurity 10
AR-N08539-01	Nicorandil Impurity 12