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Compound Fr12876

CAT: 0931-Fr12876-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr12876-01Size:100 mg
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CAS Number
869901-08-6
Bioactivity
Compound Fr12876, with CAS No. 869901-08-6, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12876 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
CNCC1=CC=C(C=C1)C1=NC=CC=C1
Molecular Formula
C13H14N2
Molecular Weight
198.27
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-Methyl-N-(4-pyridin-2-ylbenzyl)amine
CAS Number869901-08-6
PubChem CID7537536
IUPAC NameN-methyl-1-(4-pyridin-2-ylphenyl)methanamine
Molecular FormulaC13H14N2
Molecular Weight198.26
XLogP2
Topological Polar Surface Area24.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity173
SMILES
CNCC1=CC=C(C=C1)C2=CC=CC=N2
InChI
InChI=1S/C13H14N2/c1-14-10-11-5-7-12(8-6-11)13-4-2-3-9-15-13/h2-9,14H,10H2,1H3
InChIKey
YOINJDRZIKXIFW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Methyl-N-(4-pyridin-2-ylbenzyl)amine
CAS: 869901-08-6
CID: 7537536
Formula: C13H14N2
MW: 198.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.26
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass198.115698455
Monoisotopic Mass198.115698455
Topological Polar Surface Area24.9 Ų
Heavy Atom Count15
Formal Charge0
Complexity173
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
Fr12870-01Compound Fr12870
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Fr12886-01Compound Fr12886
Fr12846-01Compound Fr12846
Fr13876-01Compound Fr13876
Fr12866-01Compound Fr12866
Fr12856-01Compound Fr12856
Fr12806-01Compound Fr12806
Fr12878-01Compound Fr12878
Fr12877-01Compound Fr12877

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