Baclofen Metabolite Impurity 1

CAT: 1596-AR-B08228-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B08228-01Size:10 Units

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CAS Number

80552-14-3

Synonyms

4- (4-chlorophenyl) -4-hydroxybutanoic acid

Molecular Formula

C10H11ClO3

Molecular Weight

214.64

API Name

Baclofen

Chemical Information

3-(4-Chlorophenyl)-4-hydroxybutyric acid

structure given in first source

CAS Number	80552-14-3
PubChem CID	133296
IUPAC Name	4-(4-chlorophenyl)-4-hydroxybutanoic acid
Molecular Formula	C10H11ClO3
Molecular Weight	214.64
XLogP	1.6
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	188

SMILES

C1=CC(=CC=C1C(CCC(=O)O)O)Cl

InChI

InChI=1S/C10H11ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4,9,12H,5-6H2,(H,13,14)

InChIKey

RBFVBNTZKLQQJN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 80552-14-3

CID: 133296

Formula: C10H11ClO3

MW: 214.64

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	214.64
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	214.0396719
Monoisotopic Mass	214.0396719
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	14
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