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BY27

CAT: 0127-BUP02462-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02462-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2247236-59-3
Purity
=98%
Smiles
N([C@H]1C=2C(N3C(CC1)=NN=C3C)=CC=C(C2)C=4C=NN(C)C4)C5=CC=C(Cl)C=C5

Chemical Information

(6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CAS Number2247236-59-3
PubChem CID139035062
IUPAC Name(6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
Molecular FormulaC22H21ClN6
Molecular Weight404.9
XLogP4
Topological Polar Surface Area60.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity555
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)C4=CN(N=C4)C)[C@@H](CC2)NC5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H21ClN6/c1-14-26-27-22-10-8-20(25-18-6-4-17(23)5-7-18)19-11-15(3-9-21(19)29(14)22)16-12-24-28(2)13-16/h3-7,9,11-13,20,25H,8,10H2,1-2H3/t20-/m1/s1
InChIKey
MDRXOFSNECSECW-HXUWFJFHSA-N
Chemical Structure
2D Structure
2D structure of (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CAS: 2247236-59-3
CID: 139035062
Formula: C22H21ClN6
MW: 404.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.9
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass404.1516224
Monoisotopic Mass404.1516224
Topological Polar Surface Area60.6 Ų
Heavy Atom Count29
Formal Charge0
Complexity555
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A18972-10BY27 10mg

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