CAS RN: 165111-46-6
Methyl 2-bromomethyl-4-cyanobenzoate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250828 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-072174
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: 0.1g, 0.25g, 1g, 5g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 0.1g | >97% | 2 In Stock | Beijing | Inquiry |
| 0.25g | >97% | 2 In Stock | Shanghai | Inquiry |
| 1g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 2 In Stock | Shanghai | Inquiry |
| 10g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 25g | >97% | 0 Out of Stock | Shanghai | Inquiry |
165111-46-6 / methyl 2-(bromomethyl)-4-cyanobenzoate
Basic Information
CAS
165111-46-6
Multi CAS
No
Molecular Formula
C10H8BrNO2
Molecular Weight
254.080000
Exact Mass
252.973840
SMILES
COC(=O)C1=C(C=C(C=C1)C#N)CBr
InChI
InChI=1S/C10H8BrNO2/c1-14-10(13)9-3-2-7(6-12)4-8(9)5-11/h2-4H,5H2,1H3
InChIKey
QMLVCVLSZNSKJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
55.13
TPSA
50.09
LogP / Solubility
WLOGP
2.24
MLOGP
1.98
XLogP3
2.1
Consensus LogP
2.11
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
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
Customers Also Viewed
-
-
-
-
1,3-PROPANEDIOL, 2-[2-(2,4-DIFLUOROPHENYL)-2-PROPEN-1-YL]-
- CAS RN: 165115-73-1
- Product Code: starshine_CAS165115-73-1
- Purity/Analytical method: >99.0%
-
3-(4-BENZYLOXYPHENYL)PENTANEDIOIC ACID
- CAS RN: 165119-29-9
- Product Code: starshine_CAS165119-29-9
- Purity/Analytical method: >99.0%
-
![CAS 165115-73-1 1,3-PROPANEDIOL, 2-[2-(2,4-DIFLUOROPHENYL)-2-PROPEN-1-YL]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/165115-73-1.gif)
