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3-Hydroxyanthranilic Acid-d3

CAT: 0572-TRC-H801792-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H801792-1MGSize:1 mg
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CAS Number
1794970-56-1
Synonyms
2-Amino-4,5,6-trideuterio-3-hydroxybenzoic acid; 2-Amino-3-hydroxybenzoic-4,5,6-D3 acid; 3-Hydroxyanthranilic acid-d3
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c(O)c(N)c(C(=O)O)c1[2H]
Molecular Formula
C7 2H3 H4 N O3
Molecular Weight
156.15
InChI
InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
Additionnal Information
IUPAC name: 2-amino-4,5,6-trideuterio-3-hydroxybenzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3-Hydroxyanthranilic Acid-d3
CAS Number1794970-56-1
PubChem CID71748817
IUPAC Name2-amino-4,5,6-trideuterio-3-hydroxybenzoic acid
Molecular FormulaC7H7NO3
Molecular Weight156.15
XLogP0.9
Topological Polar Surface Area83.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity160
SMILES
[2H]C1=C(C(=C(C(=C1[2H])O)N)C(=O)O)[2H]
InChI
InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
InChIKey
WJXSWCUQABXPFS-CBYSEHNBSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxyanthranilic Acid-d3
CAS: 1794970-56-1
CID: 71748817
Formula: C7H7NO3
MW: 156.15
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight156.15
XLogP30.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass156.061423323
Monoisotopic Mass156.061423323
Topological Polar Surface Area83.6 Ų
Heavy Atom Count11
Formal Charge0
Complexity160
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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