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M-110

CAT: 0127-BUP16350-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP16350-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1395048-49-3
Purity
=98%
Smiles
CC\C(=N/NC(=O)c1ccnc(NCCCN2CCOCC2)c1)c1ccc(Cl)cc1O

Chemical Information

N-[(E)-1-(4-chloro-2-hydroxyphenyl)propylideneamino]-2-(3-morpholin-4-ylpropylamino)pyridine-4-carboxamide
CAS Number1395048-49-3
PubChem CID136246423
IUPAC NameN-[(E)-1-(4-chloro-2-hydroxyphenyl)propylideneamino]-2-(3-morpholin-4-ylpropylamino)pyridine-4-carboxamide
Molecular FormulaC22H28ClN5O3
Molecular Weight445.9
XLogP3.1
Topological Polar Surface Area99.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity587
SMILES
CC/C(=N\NC(=O)C1=CC(=NC=C1)NCCCN2CCOCC2)/C3=C(C=C(C=C3)Cl)O
InChI
InChI=1S/C22H28ClN5O3/c1-2-19(18-5-4-17(23)15-20(18)29)26-27-22(30)16-6-8-25-21(14-16)24-7-3-9-28-10-12-31-13-11-28/h4-6,8,14-15,29H,2-3,7,9-13H2,1H3,(H,24,25)(H,27,30)/b26-19+
InChIKey
FXXCNYVQIONABS-LGUFXXKBSA-N
Chemical Structure
2D Structure
2D structure of N-[(E)-1-(4-chloro-2-hydroxyphenyl)propylideneamino]-2-(3-morpholin-4-ylpropylamino)pyridine-4-carboxamide
CAS: 1395048-49-3
CID: 136246423
Formula: C22H28ClN5O3
MW: 445.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.9
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass445.1880675
Monoisotopic Mass445.1880675
Topological Polar Surface Area99.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity587
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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