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CAS 89909-42-2 Ethyl 4-bromo-3-methyl-1H-pyrrole-2-carboxylate molecular structure lightbox
CAS RN: 89909-42-2

Ethyl 4-bromo-3-methyl-1H-pyrrole-2-carboxylate

  • Product code: SSC-202100
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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: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 89909-42-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

89909-42-2 / ethyl 4-bromo-3-methyl-1H-pyrrole-2-carboxylate

Standard CAS: 89909-42-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89909-42-2
Multi CAS
No
Molecular Formula
BC8H10O2Rn
Molecular Weight
232.070000
Exact Mass
230.989490
InChI
InChI=1S/C8H10BrNO2/c1-3-12-8(11)7-5(2)6(9)4-10-7/h4,10H,3H2,1-2H3
InChIKey
GKSXYQPYJABCHK-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
2.3
Consensus LogP
2.18
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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