Cinitapride Impurity 1

CAT: 1299-RM-C231001-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-C231001-03Size:50 mg

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CAS Number

86718-18-5

Synonyms

4-amino-2-ethoxy-5-nitrobenzoic acid

Molecular Formula

C9H10N2O5

Molecular Weight

226.19

Target Alternative Name

Cinitapride

Product Name Synonym

4-amino-2-ethoxy-5-nitrobenzoic acid

Chemical Information

4-Amino-2-ethoxy-5-nitrobenzoic acid

CAS Number	86718-18-5
PubChem CID	19883447
IUPAC Name	4-amino-2-ethoxy-5-nitrobenzoic acid
Molecular Formula	C9H10N2O5
Molecular Weight	226.19
XLogP	2
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	16
Formal Charge	0
Complexity	278

SMILES

CCOC1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])N

InChI

InChI=1S/C9H10N2O5/c1-2-16-8-4-6(10)7(11(14)15)3-5(8)9(12)13/h3-4H,2,10H2,1H3,(H,12,13)

InChIKey

VWEUQGXBVCSDPM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 86718-18-5

CID: 19883447

Formula: C9H10N2O5

MW: 226.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	226.19
XLogP3	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	226.05897142
Monoisotopic Mass	226.05897142
Topological Polar Surface Area	118 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	278
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-C07669-01	Cinitapride Impurity 3
AR-C07671-01	Cinitapride Impurity 1 DiHCl
AR-C07670-01	Cinitapride Impurity 1 HCl
AR-C02892-01	Cinitapride Related Impurity 1
TRC-C441990-10MG	Cinitapride
TRC-C441995-50MG	Cinitapride Tartrate
444569-01	Cinitapride-d5
HY-128386	Cinitapride (monotartrate)