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4- (Isonicotinamido) phthalic acid

CAT: 0127-OR1048254-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1048254-01Size:100 mg
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CAS Number
1245212-48-9
Purity
95%
Smiles
O=C(O)C1=CC=C(NC(C2=CC=NC=C2)=O)C=C1C(O)=O

Chemical Information

4-(Isonicotinamido)phthalic acid
CAS Number1245212-48-9
PubChem CID102043991
IUPAC Name4-(pyridine-4-carbonylamino)phthalic acid
Molecular FormulaC14H10N2O5
Molecular Weight286.24
XLogP0.7
Topological Polar Surface Area117
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity420
SMILES
C1=CC(=C(C=C1NC(=O)C2=CC=NC=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C14H10N2O5/c17-12(8-3-5-15-6-4-8)16-9-1-2-10(13(18)19)11(7-9)14(20)21/h1-7H,(H,16,17)(H,18,19)(H,20,21)
InChIKey
LDMMEQRJUXHKES-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(Isonicotinamido)phthalic acid
CAS: 1245212-48-9
CID: 102043991
Formula: C14H10N2O5
MW: 286.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight286.24
XLogP30.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass286.05897142
Monoisotopic Mass286.05897142
Topological Polar Surface Area117 Ų
Heavy Atom Count21
Formal Charge0
Complexity420
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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