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Alogliptin Related Compound 22

CAT: 1596-AR-A01728-01Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A01728-01Size:100 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
655-63-0
Synonyms
2- (dibromomethyl) benzonitrile; ?, ?-Dibromo-o-tolunitrile
Molecular Formula
C8H5Br2N
Molecular Weight
274.94
API Name
Alogliptin

Chemical Information

2-Dibromomethyl-benzonitrile
CAS Number655-63-0
PubChem CID20348171
IUPAC Name2-(dibromomethyl)benzonitrile
Molecular FormulaC8H5Br2N
Molecular Weight274.94
XLogP3.3
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity170
SMILES
C1=CC=C(C(=C1)C#N)C(Br)Br
InChI
InChI=1S/C8H5Br2N/c9-8(10)7-4-2-1-3-6(7)5-11/h1-4,8H
InChIKey
ZTKABDVLVSBGQD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Dibromomethyl-benzonitrile
CAS: 655-63-0
CID: 20348171
Formula: C8H5Br2N
MW: 274.94
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight274.94
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass274.87682
Monoisotopic Mass272.87887
Topological Polar Surface Area23.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity170
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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