![CAS 1936344-23-8 3,4,6-Trichloro-1H-pyrazolo[3,4-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB23132768(1).gif)
CAS RN: 1936344-23-8
3,4,6-Trichloro-1H-pyrazolo[3,4-d]pyrimidine
Product Availability
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS1936344-23-8
- Purity/Analytical Methods: >99.0%
1936344-23-8 / 3,4,6-trichloro-2H-pyrazolo[3,4-d]pyrimidine
Basic Information
CAS
1936344-23-8
Multi CAS
No
Molecular Formula
C5HCl3N4
Molecular Weight
223.400000
Exact Mass
221.926679
SMILES
C12=C(NN=C1N=C(N=C2Cl)Cl)Cl
InChI
InChI=1S/C5HCl3N4/c6-2-1-3(7)11-12-4(1)10-5(8)9-2/h(H,9,10,11,12)
InChIKey
JIXOQQFGNQTINA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.71
TPSA
54.46
LogP / Solubility
WLOGP
2.31
MLOGP
2.04
XLogP3
3.1
Consensus LogP
2.48
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501
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