![CAS 851169-47-6 2-[2-(4-BROMOPHENYL)VINYL]-4-CHLORO-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/851169-47-6.gif)
CAS RN: 851169-47-6
2-[2-(4-BROMOPHENYL)VINYL]-4-CHLORO-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDINE
- Product code: SSC-193197
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
851169-47-6 / 2-[2-(4-bromophenyl)ethenyl]-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
Basic Information
CAS
851169-47-6
Multi CAS
Yes
Molecular Formula
C18H14BRCLN2S
Molecular Weight
405.700000
Exact Mass
403.974960
InChI
InChI=1S/C18H14BrClN2S/c19-12-8-5-11(6-9-12)7-10-15-21-17(20)16-13-3-1-2-4-14(13)23-18(16)22-15/h5-10H,1-4H2
InChIKey
HPUOTMIPOSAUMP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
102.14
TPSA
25.78
LogP / Solubility
WLOGP
6.16
MLOGP
5.44
XLogP3
6.7
Consensus LogP
6.1
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-7.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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