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 | Beijing | Inquiry |
2649788-74-7 / ethyl N-(4-bromo-3-cyano-1-benzothiophen-2-yl)carbamate
Basic Information
CAS
2649788-74-7
Multi CAS
No
Molecular Formula
C12H9BrN2O2S
Molecular Weight
325.180000
Exact Mass
323.956810
SMILES
CCOC(=O)NC1=C(C2=C(S1)C=CC=C2Br)C#N
InChI
InChI=1S/C12H9BrN2O2S/c1-2-17-12(16)15-11-7(6-14)10-8(13)4-3-5-9(10)18-11/h3-5H,2H2,1H3,(H,15,16)
InChIKey
DZVRRTXRIGRSQR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
74.88
TPSA
62.12
LogP / Solubility
WLOGP
4.1
MLOGP
3.63
XLogP3
4.2
Consensus LogP
3.98
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
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)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 2649788-82-7 tert-Butyl (4-bromo-7-fluorobenzo[d]thiazol-2-yl)carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2649788-82-7.gif)
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