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3-(4-Chlorophenyl)glutaramic Acid

CAT: 0572-TRC-C378130-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-C378130-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1141-23-7
Synonyms
(3RS)-5-Amino-3-(4-chlorophenyl)-5-oxopentanoic Acid; Baclofen Imp. B (EP); Baclofen Impurity B
Hazard Statement
Causes serious eye irritation.
Purity
>95% (HPLC)
Smiles
NC(=O)CC(CC(=O)O)c1ccc(Cl)cc1
Molecular Formula
C11 H12 Cl N O3
Molecular Weight
241.67
InChI
InChI=1S/C11H12ClNO3/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H2,13,14)(H,15,16)
Additionnal Information
IUPAC name: 5-amino-3-(4-chlorophenyl)-5-oxopentanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

5-Amino-3-(4-chlorophenyl)-5-oxopentanoic acid
CAS Number1141-23-7
PubChem CID4685477
IUPAC Name5-amino-3-(4-chlorophenyl)-5-oxopentanoic acid
Molecular FormulaC11H12ClNO3
Molecular Weight241.67
XLogP1.1
Topological Polar Surface Area80.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count16
Formal Charge0
Complexity262
SMILES
C1=CC(=CC=C1C(CC(=O)N)CC(=O)O)Cl
InChI
InChI=1S/C11H12ClNO3/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H2,13,14)(H,15,16)
InChIKey
NLCJVRPOYTZTMS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Amino-3-(4-chlorophenyl)-5-oxopentanoic acid
CAS: 1141-23-7
CID: 4685477
Formula: C11H12ClNO3
MW: 241.67
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight241.67
XLogP31.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass241.0505709
Monoisotopic Mass241.0505709
Topological Polar Surface Area80.4 Ų
Heavy Atom Count16
Formal Charge0
Complexity262
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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