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Compound Fr12469

CAT: 0013-GTR19269806-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269806-01Size:5 mg
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Description
Compound Fr12469, with CAS No. 112809-54-8, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12469 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
112809-54-8
Purity
99.51% (May vary between batches)
Smiles
N#Cc1ccc (Cn2ccnc2) cc1
Molecular Formula
C11H9N3
Molecular Weight
183.21
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-(Imidazol-1-ylmethyl)benzonitrile

4-(1H-imidazol-1-ylmethyl)benzonitrile is a nitrile and a member of benzenes.

CAS Number112809-54-8
PubChem CID1236449
IUPAC Name4-(imidazol-1-ylmethyl)benzonitrile
Molecular FormulaC11H9N3
Molecular Weight183.21
XLogP1.3
Topological Polar Surface Area41.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity222
SMILES
C1=CC(=CC=C1CN2C=CN=C2)C#N
InChI
InChI=1S/C11H9N3/c12-7-10-1-3-11(4-2-10)8-14-6-5-13-9-14/h1-6,9H,8H2
InChIKey
LUSFCTSUDCCYLQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(Imidazol-1-ylmethyl)benzonitrile
CAS: 112809-54-8
CID: 1236449
Formula: C11H9N3
MW: 183.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight183.21
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass183.079647300
Monoisotopic Mass183.079647300
Topological Polar Surface Area41.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity222
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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