Vigabatrin EP Impurity E

CAT: 1596-AR-V01346-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-V01346-02Size:25 Units

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CAS Number

1378466-25-1

Synonyms

2- (2-aminobut-3-en-1-yl) malonic acid

Molecular Formula

C7H11NO4

Molecular Weight

173.17

API Name

Vigabatrin

Chemical Information

2-((2RS)-2-Aminobut-3-enyl)propanedioic acid

CAS Number	1378466-25-1
PubChem CID	72942030
IUPAC Name	2-(2-aminobut-3-enyl)propanedioic acid
Molecular Formula	C7H11NO4
Molecular Weight	173.17
XLogP	-2.7
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	12
Formal Charge	0
Complexity	188

SMILES

C=CC(CC(C(=O)O)C(=O)O)N

InChI

InChI=1S/C7H11NO4/c1-2-4(8)3-5(6(9)10)7(11)12/h2,4-5H,1,3,8H2,(H,9,10)(H,11,12)

InChIKey

AIFHTSLGFACKRW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1378466-25-1

CID: 72942030

Formula: C7H11NO4

MW: 173.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	173.17
XLogP3	-2.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	173.06880783
Monoisotopic Mass	173.06880783
Topological Polar Surface Area	101 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	188
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-V01342-01	Vigabatrin EP Impurity A
AR-V01345-01	Vigabatrin EP Impurity D
AR-V07181-01	Vigabatrin EP Impurity B (E Isomer, HCl salt)
AR-V06571-01	N-Nitroso Vigabatrin EP Impurity A
AR-V01344-01	Vigabatrin EP Impurity C (Mixture of Diastereomers)
AR-V06573-01	Vigabatrin EP Impurity B HCl (Mixture of Z and E Isomers)
AR-V01343-01	Vigabatrin EP Impurity B HCl (Mixture of Z and E Isomers)
AR-V01347-01	Vigabatrin EP Impurity F HCl (Mixture of Diastereomers)
AR-V06570-01	Vigabatrin Impurity 11
AR-V06566-01	Vigabatrin Impurity 7