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2- (Dimethylphosphoryl) isonicotinic acid

CAT: 0127-OR1051633Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1051633Size:100 mg
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CAS Number
1508339-39-6
Purity
95%
Smiles
O=C(C1=CC=NC(P(C)(C)=O)=C1)O

Chemical Information

2-(Dimethylphosphoryl)isonicotinic acid
CAS Number1508339-39-6
PubChem CID118228914
IUPAC Name2-dimethylphosphorylpyridine-4-carboxylic acid
Molecular FormulaC8H10NO3P
Molecular Weight199.14
XLogP-0.3
Topological Polar Surface Area67.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity248
SMILES
CP(=O)(C)C1=NC=CC(=C1)C(=O)O
InChI
InChI=1S/C8H10NO3P/c1-13(2,12)7-5-6(8(10)11)3-4-9-7/h3-5H,1-2H3,(H,10,11)
InChIKey
VSIFWMNGTOFCGX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(Dimethylphosphoryl)isonicotinic acid
CAS: 1508339-39-6
CID: 118228914
Formula: C8H10NO3P
MW: 199.14
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight199.14
XLogP3-0.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass199.03983018
Monoisotopic Mass199.03983018
Topological Polar Surface Area67.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity248
Isotope Atom Count0
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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