CAS RN: 881674-39-1
ethyl 5-bromo-2-methyl-1H-pyrrole-3-carboxylate
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS881674-39-1
- Purity/Analytical Methods: >99.0%
881674-39-1 / ethyl 5-bromo-2-methyl-1H-pyrrole-3-carboxylate
Basic Information
CAS
881674-39-1
Multi CAS
Yes
Molecular Formula
BC8H10O2Rn
Molecular Weight
232.070000
Exact Mass
230.989490
InChI
InChI=1S/C8H10BrNO2/c1-3-12-8(11)6-4-7(9)10-5(6)2/h4,10H,3H2,1-2H3
InChIKey
IQHQDQXZTNWFON-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
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![CAS 881674-60-8 5-[2-(Trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/881674-60-8.gif)
