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We 1008

CAT: 0013-GTR19192391Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19192391Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
We 1008
CAS Number
71547-95-0
Smiles
Clc1ccccc1C1=NCC2NN=C (C3CCOCC3) N2c2sc (Br) cc12
Molecular Formula
C19H18BrClN4OS
Molecular Weight
465.79
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

We 1008
CAS Number71547-95-0
PubChem CID3085494
IUPAC Name4-bromo-7-(2-chlorophenyl)-13-(oxan-4-yl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
Molecular FormulaC19H16BrClN4OS
Molecular Weight463.8
XLogP2.8
Topological Polar Surface Area80.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity578
SMILES
C1COCCC1C2=NN=C3N2C4=C(C=C(S4)Br)C(=NC3)C5=CC=CC=C5Cl
InChI
InChI=1S/C19H16BrClN4OS/c20-15-9-13-17(12-3-1-2-4-14(12)21)22-10-16-23-24-18(25(16)19(13)27-15)11-5-7-26-8-6-11/h1-4,9,11H,5-8,10H2
InChIKey
GALDCNVZNXARAF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of We 1008
CAS: 71547-95-0
CID: 3085494
Formula: C19H16BrClN4OS
MW: 463.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.8
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass461.99167
Monoisotopic Mass461.99167
Topological Polar Surface Area80.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity578
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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