![CAS 477845-12-8 4-[3-(4-Chlorophenyl)-2,1-benzisoxazol-5-yl]-2-pyrimidinamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/477845-12-8.gif)
CAS RN: 477845-12-8
4-[3-(4-Chlorophenyl)-2,1-benzisoxazol-5-yl]-2-pyrimidinamine
Product Availability
Choose a grade to view its available package options.
10 package records9 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250703 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20250623 | 10mg | In stock | Shanghai | Inquiry | |
| Batchno.20250928 | 10mg / 25mg | Out of stock | 8-10 business days | Inquiry | |
| Batchno.20250515 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20260421 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS477845-12-8
- Purity/Analytical Methods: >99.0%
477845-12-8 / 4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine
Basic Information
CAS
477845-12-8
Multi CAS
No
Molecular Formula
C17H11CLN4O
Molecular Weight
322.700000
Exact Mass
322.062139
InChI
InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)
InChIKey
AQVFETGXIRKVAQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
21
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89.89
TPSA
77.83
LogP / Solubility
WLOGP
4.19
MLOGP
3.7
XLogP3
3.6
Consensus LogP
3.83
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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