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DL-Histidine-Alpha,Beta,Beta-d3

CAT: 0572-TRC-H591304-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H591304-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
344299-50-9
Synonyms
DL-Histidine-α,β,β-D3; Histidine-α,β,β-d3 (9CI)
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
[2H]C([2H])(c1c[nH]cn1)C([2H])(N)C(=O)O
Molecular Formula
C6 D3 H6 N3 O2
Molecular Weight
158.18
InChI
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/i1D2,5D
Additionnal Information
IUPAC name: 2-amino-2,3,3-trideuterio-3-(1H-imidazol-4-yl)propanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

DL-Histidine-alpha,beta,beta-D3
CAS Number344299-50-9
PubChem CID90472119
IUPAC Name2-amino-2,3,3-trideuterio-3-(1H-imidazol-5-yl)propanoic acid
Molecular FormulaC6H9N3O2
Molecular Weight158.17
XLogP-3.2
Topological Polar Surface Area92
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count11
Formal Charge0
Complexity151
SMILES
[2H]C([2H])(C1=CN=CN1)C([2H])(C(=O)O)N
InChI
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/i1D2,5D
InChIKey
HNDVDQJCIGZPNO-WSWICNJZSA-N
Chemical Structure
2D Structure
2D structure of DL-Histidine-alpha,beta,beta-D3
CAS: 344299-50-9
CID: 90472119
Formula: C6H9N3O2
MW: 158.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.17
XLogP3-3.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass158.088306776
Monoisotopic Mass158.088306776
Topological Polar Surface Area92 Ų
Heavy Atom Count11
Formal Charge0
Complexity151
Isotope Atom Count3
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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