CAS RN: 1638211-05-8
TH287 (hydrochloride)
Product Availability
Choose a grade to view its available package options.
6 package records0 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250403 | 5mg / 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1638211-05-8
- Purity/Analytical Methods: >99.0%
1638211-05-8 / 6-(2,3-dichlorophenyl)-4-N-methylpyrimidine-2,4-diamine;hydrochloride
Basic Information
CAS
1638211-05-8
Multi CAS
No
Molecular Formula
C11H11Cl3N4
Molecular Weight
305.600000
Exact Mass
304.004929
SMILES
CNC1=NC(=NC(=C1)C2=C(C(=CC=C2)Cl)Cl)N.Cl
InChI
InChI=1S/C11H10Cl2N4.ClH/c1-15-9-5-8(16-11(14)17-9)6-3-2-4-7(12)10(6)13;/h2-5H,1H3,(H3,14,15,16,17);1H
InChIKey
YBLIJWDQSUDCJU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
78.7
TPSA
63.83
LogP / Solubility
WLOGP
3.5
MLOGP
3.09
XLogP3
3.5
Consensus LogP
3.36
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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