Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 5g, 25g, 10g, 100g
- Available purity: >97%
- Inventory rows with stock: 6
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 1g | >97% | 5 In Stock | Beijing | Inquiry |
| 5g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 25g | >97% | 5 In Stock | Shanghai | Inquiry |
| 10g | >97% | 4 In Stock | Hong Kong | Inquiry |
| 100g | >97% | 2 In Stock | Beijing | Inquiry |
2649788-79-2 / tert-butyl N-(4-bromo-3-cyano-7-fluoro-1-benzothiophen-2-yl)carbamate
Basic Information
CAS
2649788-79-2
Multi CAS
No
Molecular Formula
C14H12BrFN2O2S
Molecular Weight
371.230000
Exact Mass
369.978690
SMILES
CC(C)(C)OC(=O)NC1=C(C2=C(C=CC(=C2S1)F)Br)C#N
InChI
InChI=1S/C14H12BrFN2O2S/c1-14(2,3)20-13(19)18-12-7(6-17)10-8(15)4-5-9(16)11(10)21-12/h4-5H,1-3H3,(H,18,19)
InChIKey
MMUAMFJRYGMZAX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.05
TPSA
62.12
LogP / Solubility
WLOGP
5.02
MLOGP
4.44
XLogP3
4.9
Consensus LogP
4.79
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.36
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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