Nifedipine EP Impurity C

CAT: 1299-RM-N060403-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-N060403-01Size:10 mg

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CAS Number

39562-27-1

Synonyms

Methyl 2- (2-nitrobenzylidene) -3-oxobutanoate

Molecular Formula

C12H11NO5

Molecular Weight

249.22

Target Alternative Name

Nifedipine

Product Name Synonym

Methyl 2- (2-nitrobenzylidene) -3-oxobutanoate

Chemical Information

Methyl 2-(2'-nitrobenzylidene)acetoacetate

CAS Number	39562-27-1
PubChem CID	787115
IUPAC Name	methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
Molecular Formula	C12H11NO5
Molecular Weight	249.22
XLogP	1.7
Topological Polar Surface Area	89.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	18
Formal Charge	0
Complexity	382

SMILES

CC(=O)C(=CC1=CC=CC=C1[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C12H11NO5/c1-8(14)10(12(15)18-2)7-9-5-3-4-6-11(9)13(16)17/h3-7H,1-2H3

InChIKey

APKKCRAKPMSAEI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 39562-27-1

CID: 787115

Formula: C12H11NO5

MW: 249.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	249.22
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	249.06372245
Monoisotopic Mass	249.06372245
Topological Polar Surface Area	89.2 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	382
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-N060401-01	Nifedipine EP Impurity A
RM-N060402-01	Nifedipine EP Impurity B
RM-B140405-01	Benidipine Impurity E; Nifedipine EP Impurity D
RM-N060443-01	Nifedipine Impurity 43
RM-N060440-01	Nifedipine Impurity 40
RM-N060429-01	Nifedipine Impurity 3
RM-N060434-01	Nifedipine Impurity 8
RM-N060448-01	Nifedipine Impurity 48
RM-N060452-01	Nifedipine Impurity 52
RM-N060453-01	Nifedipine Impurity 53

Catalog	Name
007819-01	Dehydro Nifedipine (Nifedipine EP Impurity A)
AR-N08671-01	Nifedipine Impurity 23
AR-N01496-01	Nifedipine Impurity 6
AR-N08669-01	Nifedipine Impurity 19
AR-N08663-01	Nifedipine Impurity 21
AR-N08658-01	Nifedipine Impurity 15
AR-N08662-01	Nifedipine Impurity 20
AR-N08672-01	Nifedipine Impurity 26
AR-N08660-01	Nifedipine Impurity 17
AR-N08666-01	Nifedipine Impurity 27