![CAS 89567-04-4 2-(CHLOROMETHYL)-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4-AMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/89567-04-4.gif)
CAS RN: 89567-04-4
2-(CHLOROMETHYL)-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4-AMINE
- Product code: SSC-201567
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
89567-04-4 / 2-(chloromethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Basic Information
CAS
89567-04-4
Multi CAS
No
Molecular Formula
C11H12CLN3S
Molecular Weight
253.750000
Exact Mass
253.044046
InChI
InChI=1S/C11H12ClN3S/c12-5-8-14-10(13)9-6-3-1-2-4-7(6)16-11(9)15-8/h1-5H2,(H2,13,14,15)
InChIKey
IHDMZQUFZFWOPP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.03
TPSA
51.8
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.9
Consensus LogP
2.78
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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