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ML327

CAT: 0127-BUP05086-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05086-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1883510-31-3
Purity
=98%
Smiles
O=C(NCCCNC(=O)c1ccc[nH]c1=O)c1cc(on1)-c1ccccc1

Chemical Information

N-(3-(2-hydroxynicotinamido)propyl)-5-phenylisoxazole-3-carboxamide
CAS Number1883510-31-3
PubChem CID60167648
IUPAC NameN-[3-[(2-oxo-1H-pyridine-3-carbonyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
Molecular FormulaC19H18N4O4
Molecular Weight366.4
XLogP2
Topological Polar Surface Area113
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity625
SMILES
C1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCCCNC(=O)C3=CC=CNC3=O
InChI
InChI=1S/C19H18N4O4/c24-17-14(8-4-9-20-17)18(25)21-10-5-11-22-19(26)15-12-16(27-23-15)13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2,(H,20,24)(H,21,25)(H,22,26)
InChIKey
NNNDNXLMQAPQQQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(3-(2-hydroxynicotinamido)propyl)-5-phenylisoxazole-3-carboxamide
CAS: 1883510-31-3
CID: 60167648
Formula: C19H18N4O4
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass366.13280507
Monoisotopic Mass366.13280507
Topological Polar Surface Area113 Ų
Heavy Atom Count27
Formal Charge0
Complexity625
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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