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CAS 1097834-91-7 Methyl 3-broMo-1-Methyl-1H-pyrrole-2-carboxylate molecular structure lightbox
CAS RN: 1097834-91-7

Methyl 3-broMo-1-Methyl-1H-pyrrole-2-carboxylate

  • Product code: SSC-011103
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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: ≥95%
  • 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 1097834-91-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1097834-91-7 / methyl 3-bromo-1-methylpyrrole-2-carboxylate

Methyl 3-bromo-1-methyl-1H-pyrrole-2-carboxylate | SCHEMBL17700936 | XTB83491

Standard CAS: 1097834-91-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1097834-91-7
Multi CAS
No
Molecular Formula
C7H8BrNO2
Molecular Weight
218.050000
Exact Mass
216.973840
SMILES
CN1C=CC(=C1C(=O)OC)Br
InChI
InChI=1S/C7H8BrNO2/c1-9-4-3-5(8)6(9)7(10)11-2/h3-4H,1-2H3
InChIKey
CVFPFJUOVNZWDD-UHFFFAOYSA-N
Synonyms
Methyl 3-bromo-1-methyl-1H-pyrrole-2-carboxylate SCHEMBL17700936 XTB83491 MFCD27996605 SB63271

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
44.45
TPSA
31.23

LogP / Solubility

WLOGP
1.57
MLOGP
1.39
XLogP3
1.5
Consensus LogP
1.49
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-2.93

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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