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PKA-IN-1

CAT: 0607-A9024-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-A9024-100Size:100 mg
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CAS Number
179985-52-5
Product Name Alternative
N-(4-cyano-3-methylisoquinolin-1-yl)acetamide
Purity
0.98
Solubility
Soluble in DMSO
Smiles
O=C(C)NC1=NC(C)=C(C#N)C2=C1C=CC=C2
Molecular Formula
C13H11N3O
Molecular Weight
225.25
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

1-Acetamido-4-cyano-3-methylisoquinoline
CAS Number179985-52-5
PubChem CID3691181
IUPAC NameN-(4-cyano-3-methylisoquinolin-1-yl)acetamide
Molecular FormulaC13H11N3O
Molecular Weight225.25
XLogP1.7
Topological Polar Surface Area65.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count17
Formal Charge0
Complexity346
SMILES
CC1=C(C2=CC=CC=C2C(=N1)NC(=O)C)C#N
InChI
InChI=1S/C13H11N3O/c1-8-12(7-14)10-5-3-4-6-11(10)13(15-8)16-9(2)17/h3-6H,1-2H3,(H,15,16,17)
InChIKey
SRNACQXBALMDDC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Acetamido-4-cyano-3-methylisoquinoline
CAS: 179985-52-5
CID: 3691181
Formula: C13H11N3O
MW: 225.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight225.25
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass225.090211983
Monoisotopic Mass225.090211983
Topological Polar Surface Area65.8 Ų
Heavy Atom Count17
Formal Charge0
Complexity346
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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