CAS RN: 941714-57-4
3-BROMO-1H-PYRROLE-2-CARBOXYLIC ACID METHYL ESTER
- Product code: SSC-208740
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, 0.25g, 100g
- Available purity: >95%
- 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 | >95% | 3 In Stock | Shanghai | Inquiry |
| 5g | >95% | 1 In Stock | Shenzhen | Inquiry |
| 10g | >95% | 1 In Stock | Hong Kong | Inquiry |
| 25g | >95% | 1 In Stock | Shanghai | Inquiry |
| 0.25g | >95% | 0 Out of Stock | Shanghai | Inquiry |
| 100g | >95% | 0 Out of Stock | Beijing | Inquiry |
941714-57-4 / methyl 3-bromo-1H-pyrrole-2-carboxylate
Basic Information
CAS
941714-57-4
Multi CAS
Yes
Molecular Formula
BC6H6O2Rn
Molecular Weight
204.020000
Exact Mass
202.958190
InChI
InChI=1S/C6H6BrNO2/c1-10-6(9)5-4(7)2-3-8-5/h2-3,8H,1H3
InChIKey
RWYUPXPKZMQREC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.83
TPSA
42.09
LogP / Solubility
WLOGP
1.56
MLOGP
1.38
XLogP3
1.6
Consensus LogP
1.51
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
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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