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Compound Fr13618

CAT: 0013-GTR19269940-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269940-02Size:5 mg
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Description
Compound Fr13618, with CAS No. 1125-60-6, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13618 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
1125-60-6
Smiles
NC1=CC=CC2=CN=CC=C12
Molecular Formula
C9H8N2
Molecular Weight
144.18
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-Aminoisoquinoline

PARP-1 inhibitor for genotoxicity potential; structure in first source

CAS Number1125-60-6
PubChem CID70766
IUPAC Nameisoquinolin-5-amine
Molecular FormulaC9H8N2
Molecular Weight144.17
XLogP1.4
Topological Polar Surface Area38.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity136
SMILES
C1=CC2=C(C=CN=C2)C(=C1)N
InChI
InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2
InChIKey
DTVYNUOOZIKEEX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Aminoisoquinoline
CAS: 1125-60-6
CID: 70766
Formula: C9H8N2
MW: 144.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight144.17
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass144.068748264
Monoisotopic Mass144.068748264
Topological Polar Surface Area38.9 Ų
Heavy Atom Count11
Formal Charge0
Complexity136
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

Related Products

CatalogName
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GTR19269958-01Compound Fr13696
GTR19269947-01Compound Fr13663
GTR19269921-01Compound Fr13416
GTR19269901-01Compound Fr13281
GTR19269893-01Compound Fr13217
GTR19269887-01Compound Fr13184

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CatalogName
ALX-550-516-M025Compound A
A8197-5.1Compound 56
C8444-50Compound C108
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B7337-5Compound 401
XXC35825-01Compound 3a
Fr16729-01Compound Fr16729
PDK0296-01Compound PDK0296
PDK0264-01Compound PDK0264
Fr14090-01Compound Fr14090

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