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2-Picolinic-d4 Acid

CAT: 0572-TRC-P437221-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P437221-5MGSize:5 mg
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CAS Number
284487-61-2
Synonyms
2-Pyridine-3,4,5,6-d4-carboxylic acid (9CI)
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
[2H]C1=C([2H])C([2H])=C([2H])C(C(O)=O)=N1
Molecular Formula
C6 D4 H N O2
Molecular Weight
127.13
InChI
InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/i1D,2D,3D,4D
Additionnal Information
IUPAC name: 3,4,5,6-tetradeuteriopyridine-2-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

(~2~H_4_)Pyridine-2-carboxylic acid
CAS Number284487-61-2
PubChem CID71308975
IUPAC Name3,4,5,6-tetradeuteriopyridine-2-carboxylic acid
Molecular FormulaC6H5NO2
Molecular Weight127.13
XLogP0.8
Topological Polar Surface Area50.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity114
SMILES
[2H]C1=C(C(=NC(=C1[2H])C(=O)O)[2H])[2H]
InChI
InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/i1D,2D,3D,4D
InChIKey
SIOXPEMLGUPBBT-RHQRLBAQSA-N
Chemical Structure
2D Structure
2D structure of (~2~H_4_)Pyridine-2-carboxylic acid
CAS: 284487-61-2
CID: 71308975
Formula: C6H5NO2
MW: 127.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight127.13
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass127.057135386
Monoisotopic Mass127.057135386
Topological Polar Surface Area50.2 Ų
Heavy Atom Count9
Formal Charge0
Complexity114
Isotope Atom Count4
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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