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TH588

CAT: 0607-B5845-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B5845-50Size:50 mg
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Description
MTH1 inhibitor
CAS Number
1609960-31-7
Product Name Alternative
(Z)-N-(6-(2,3-dichlorophenyl)-2-imino-2,3-dihydropyrimidin-4(1H)-ylidene)cyclopropanamine
Field of Research
DNA Damage DNA Repair MTH1
Purity
0.9903
Form
A solid
Solubility
insoluble in H2O; insoluble in EtOH; ≥7.38 mg/mL in DMSO
Smiles
ClC1=CC=CC(C(NC2=N)=C/C(N2)=N/C3CC3)=C1Cl
Molecular Formula
C13H12Cl2N4
Molecular Weight
295.17
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

N~4~-Cyclopropyl-6-(2,3-Dichlorophenyl)pyrimidine-2,4-Diamine
CAS Number1609960-31-7
PubChem CID73389731
IUPAC Name4-N-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine
Molecular FormulaC13H12Cl2N4
Molecular Weight295.16
XLogP3.6
Topological Polar Surface Area63.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity313
SMILES
C1CC1NC2=NC(=NC(=C2)C3=C(C(=CC=C3)Cl)Cl)N
InChI
InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)
InChIKey
PNMYJIOQIAEYQL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N~4~-Cyclopropyl-6-(2,3-Dichlorophenyl)pyrimidine-2,4-Diamine
CAS: 1609960-31-7
CID: 73389731
Formula: C13H12Cl2N4
MW: 295.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight295.16
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass294.0439018
Monoisotopic Mass294.0439018
Topological Polar Surface Area63.8 Ų
Heavy Atom Count19
Formal Charge0
Complexity313
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

Alternative Products

CatalogName
GTR19154385-01TH588
T60984-01TH588 hydrochloride
A15537-2TH588 2mg
HY-12814ATH588 (hydrochloride)
A15537-25TH588 25mg
A15537-5TH588 5mg
HY-12814RTH588 (Standard)
A15537-100TH588 100mg
A15537-50TH588 50mg
A15537-10TH588 10mg

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