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Sjc 13

CAT: 0013-GTR19208447-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208447-01Size:25 mg
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Description
Sjc 13
CAS Number
133669-72-4
Smiles
[Na+].CC (C) Oc1nc2c (OC (C) C) cccn2c1C=C (C#N) C ([O-]) =O
Molecular Formula
C17H18N3NaO4
Molecular Weight
351.3378
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Sjc 13

structure given in first source

CAS Number133669-72-4
PubChem CID23675455
IUPAC Namesodium (E)-2-cyano-3-[2,8-di(propan-2-yloxy)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate
Molecular FormulaC17H18N3NaO4
Molecular Weight351.33
Topological Polar Surface Area99.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity543
SMILES
CC(C)OC1=CC=CN2C1=NC(=C2/C=C(\C#N)/C(=O)[O-])OC(C)C.[Na+]
InChI
InChI=1S/C17H19N3O4.Na/c1-10(2)23-14-6-5-7-20-13(8-12(9-18)17(21)22)16(19-15(14)20)24-11(3)4;/h5-8,10-11H,1-4H3,(H,21,22);/q;+1/p-1/b12-8+;
InChIKey
GOVZZJGFRYAUKY-MXZHIVQLSA-M
Chemical Structure
2D Structure
2D structure of Sjc 13
CAS: 133669-72-4
CID: 23675455
Formula: C17H18N3NaO4
MW: 351.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight351.33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass351.11950035
Monoisotopic Mass351.11950035
Topological Polar Surface Area99.7 Ų
Heavy Atom Count25
Formal Charge0
Complexity543
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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