CAS RN: 25907-29-3
Ethyl 4-bromo-5-methyl-1H-pyrrole-2-carboxylate
- Product code: SSC-122572
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 | Hong Kong | Inquiry |
25907-29-3 / ethyl 4-bromo-5-methyl-1H-pyrrole-2-carboxylate
Basic Information
CAS
25907-29-3
Multi CAS
No
Molecular Formula
C8H10BrNO2
Molecular Weight
232.070000
Exact Mass
230.989490
SMILES
CCOC(=O)C1=CC(=C(N1)C)Br
InChI
InChI=1S/C8H10BrNO2/c1-3-12-8(11)7-4-6(9)5(2)10-7/h4,10H,3H2,1-2H3
InChIKey
YMURTTOTBOWAQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.19
TPSA
42.09
LogP / Solubility
WLOGP
2.26
MLOGP
1.99
XLogP3
2.4
Consensus LogP
2.22
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
