CAS RN: 181765-86-6
Methyl 5-Bromo-2-iodobenzoate
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
- Product code: SSC-082578
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: 1g, 5g, 10g, 25g, 100g, 500g, 1000g
- Available purity: >97%
- Inventory rows with stock: 4
- 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 |
|---|---|---|---|---|
| 1g | -- | 5 In Stock | Beijing | Inquiry |
| 1g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 5g | -- | 1 In Stock | Beijing | Inquiry |
| 5g | >97% | 1 In Stock | Shanghai | Inquiry |
| 10g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 10g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 25g | -- | 0 Out of Stock | Beijing | Inquiry |
| 25g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
| 100g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 100g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 500g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 500g | >97% | 0 Out of Stock | Beijing | Inquiry |
| 1000g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 1000g | >97% | 0 Out of Stock | Beijing | Inquiry |
181765-86-6 / methyl 5-bromo-2-iodobenzoate
Basic Information
CAS
181765-86-6
Multi CAS
No
Molecular Formula
C8H6BrIO2
Molecular Weight
340.940000
Exact Mass
339.859590
SMILES
COC(=O)C1=C(C=CC(=C1)Br)I
InChI
InChI=1S/C8H6BrIO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
InChIKey
CJRHLSZJEFJDLA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
58.2
TPSA
26.3
LogP / Solubility
WLOGP
2.84
MLOGP
2.52
XLogP3
3.4
Consensus LogP
2.92
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78
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
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (93%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
