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(E/Z) -THZ1 2HCl

CAT: 0013-GTR19172193-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19172193-02Size:5 mg
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Description
THZ1 2HCl
CAS Number
2095433-94-4
Product Name Alternative
CDK7, (E/Z) -THZ1 2HCl, (E/Z) -THZ1 Dihydrochloride, THZ 1, THZ 1 Dihydrochloride, THZ1, THZ-1, THZ1 2HCl, THZ1 Dihydrochloride, THZ-1 Dihydrochloride
Field of Research
Cell Biology
Purity
98.33% (May vary between batches)
Solubility
DMSO:6.39 mg/mL (10 mM)
Smiles
Cl.Cl.CN (C) C\C=C\C (=O) Nc1ccc (cc1) C (=O) Nc1cccc (Nc2ncc (Cl) c (n2) -c2c[nH]c3ccccc23) c1
Molecular Formula
C31H30Cl3N7O2
Molecular Weight
638.98
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

THZ1 Dihydrochloride
CAS Number2095433-94-4
PubChem CID129896819
IUPAC NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;dihydrochloride
Molecular FormulaC31H30Cl3N7O2
Molecular Weight639.0
Topological Polar Surface Area115
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count43
Formal Charge0
Complexity896
SMILES
CN(C)C/C=C/C(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl.Cl.Cl
InChI
InChI=1S/C31H28ClN7O2.2ClH/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27;;/h3-15,17-19,33H,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38);2*1H/b11-6+;;
InChIKey
AJTGQOACYBCREM-QVLKBJGCSA-N
Chemical Structure
2D Structure
2D structure of THZ1 Dihydrochloride
CAS: 2095433-94-4
CID: 129896819
Formula: C31H30Cl3N7O2
MW: 639.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight639.0
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass637.152656
Monoisotopic Mass637.152656
Topological Polar Surface Area115 Ų
Heavy Atom Count43
Formal Charge0
Complexity896
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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