Baclofen Impurity 40

CAT: 1299-RM-B011240-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-B011240-02Size:25 mg

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CAS Number

446053-47-0

Synonyms

Methyl 4-amino-3- (4-chlorophenyl) butanoate

Molecular Formula

C11H14ClNO2

Molecular Weight

227.69

Product Name Synonym

Methyl 4-amino-3- (4-chlorophenyl) butanoate

Chemical Information

Methyl 4-amino-3-(4-chlorophenyl)butanoate

CAS Number	446053-47-0
PubChem CID	3587066
IUPAC Name	methyl 4-amino-3-(4-chlorophenyl)butanoate
Molecular Formula	C11H14ClNO2
Molecular Weight	227.69
XLogP	1.6
Topological Polar Surface Area	52.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	15
Formal Charge	0
Complexity	203

SMILES

COC(=O)CC(CN)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C11H14ClNO2/c1-15-11(14)6-9(7-13)8-2-4-10(12)5-3-8/h2-5,9H,6-7,13H2,1H3

InChIKey

WWCYOWKGBSCUIA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 446053-47-0

CID: 3587066

Formula: C11H14ClNO2

MW: 227.69

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	227.69
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	227.0713064
Monoisotopic Mass	227.0713064
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	203
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