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Baclofen-d4 (Major)

CAT: 0572-TRC-B108003-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B108003-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
70155-52-1
Synonyms
β-(Aminomethyl-d2)-4-chlorobenzenepropanoic-α,α-d2 Acid
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Smiles
[2H]C([2H])(N)C(c1ccc(Cl)cc1)C([2H])([2H])C(=O)O
Molecular Formula
C10 2H4 H8 Cl N O2
Molecular Weight
217.69
InChI
InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/i5D2,6D2
Additionnal Information
IUPAC name: 4-amino-3-(4-chlorophenyl)-2,2,4,4-tetradeuterio-butanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Baclofen-d4 (Major)
CAS Number70155-52-1
PubChem CID131667624
IUPAC Name4-amino-3-(4-chlorophenyl)-2,2,4,4-tetradeuteriobutanoic acid
Molecular FormulaC10H12ClNO2
Molecular Weight217.68
XLogP-1
Topological Polar Surface Area63.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count14
Formal Charge0
Complexity191
SMILES
[2H]C([2H])(C(C1=CC=C(C=C1)Cl)C([2H])([2H])N)C(=O)O
InChI
InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/i5D2,6D2
InChIKey
KPYSYYIEGFHWSV-NZLXMSDQSA-N
Chemical Structure
2D Structure
2D structure of Baclofen-d4 (Major)
CAS: 70155-52-1
CID: 131667624
Formula: C10H12ClNO2
MW: 217.68
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight217.68
XLogP3-1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass217.0807633
Monoisotopic Mass217.0807633
Topological Polar Surface Area63.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity191
Isotope Atom Count4
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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