Nicorandil Impurity 28

CAT: 1596-AR-N08553-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-N08553-01Size:10 Units

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CAS Number

34104-46-6

Molecular Formula

C24H26BrN3O3

Molecular Weight

271.28

API Name

Nicorandil

Chemical Information

SG 103

structure given in first source

CAS Number	34104-46-6
PubChem CID	36677
IUPAC Name	2-(pyridine-3-carbonylamino)ethyl pyridine-3-carboxylate
Molecular Formula	C14H13N3O3
Molecular Weight	271.27
XLogP	0.6
Topological Polar Surface Area	81.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	20
Formal Charge	0
Complexity	336

SMILES

C1=CC(=CN=C1)C(=O)NCCOC(=O)C2=CN=CC=C2

InChI

InChI=1S/C14H13N3O3/c18-13(11-3-1-5-15-9-11)17-7-8-20-14(19)12-4-2-6-16-10-12/h1-6,9-10H,7-8H2,(H,17,18)

InChIKey

XHQVBXRLUVDWRQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 34104-46-6

CID: 36677

Formula: C14H13N3O3

MW: 271.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	271.27
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	271.09569129
Monoisotopic Mass	271.09569129
Topological Polar Surface Area	81.2 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	336
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
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-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
AR-N08545-01	Nicorandil Impurity 20

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-N031908-01	Nicorandil Impurity 79
RM-N031880-01	Nicorandil Impurity 53
RM-N031853-01	Nicorandil Impurity 27
RM-N031854-01	Nicorandil Impurity 28