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Compound Fr12466

CAT: 0931-Fr12466-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr12466-02Size:2 mg
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CAS Number
106981-51-5
Bioactivity
Compound Fr12466, with CAS No. 106981-51-5, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12466 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.
Smiles
Nc1ccc(c(c1)C#N)-n1cccc1
Molecular Formula
C11H9N3
Molecular Weight
183.21
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-Amino-2-(1H-pyrrol-1-yl)benzonitrile
CAS Number106981-51-5
PubChem CID2797729
IUPAC Name5-amino-2-pyrrol-1-ylbenzonitrile
Molecular FormulaC11H9N3
Molecular Weight183.21
XLogP1.4
Topological Polar Surface Area54.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity236
SMILES
C1=CN(C=C1)C2=C(C=C(C=C2)N)C#N
InChI
InChI=1S/C11H9N3/c12-8-9-7-10(13)3-4-11(9)14-5-1-2-6-14/h1-7H,13H2
InChIKey
VDMUMLCWGQEGDZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Amino-2-(1H-pyrrol-1-yl)benzonitrile
CAS: 106981-51-5
CID: 2797729
Formula: C11H9N3
MW: 183.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight183.21
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass183.079647300
Monoisotopic Mass183.079647300
Topological Polar Surface Area54.7 Ų
Heavy Atom Count14
Formal Charge0
Complexity236
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
Fr12446-01Compound Fr12446
Fr12486-01Compound Fr12486
Fr12460-01Compound Fr12460
Fr12467-01Compound Fr12467
Fr12463-01Compound Fr12463
Fr12366-01Compound Fr12366
Fr12462-01Compound Fr12462
Fr12465-01Compound Fr12465
Fr12166-01Compound Fr12166
Fr12866-01Compound Fr12866

Alternative Products

CatalogName
ALX-550-516-M025Compound A
C8444-50Compound C108
C5824-10GPR120 Compound A
A8197-5.1Compound 56
B7337-5Compound 401
XXC35825-01Compound 3a
HY-14176-01Compound E
HY-U00358Compound 2
1898-200Compound 34
2573-5Compound 112254

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