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CAS 1315365-45-7 methyl 4-bromo-5-formyl-1-methyl-1H-pyrrole-2-carboxylate molecular structure lightbox
CAS RN: 1315365-45-7

methyl 4-bromo-5-formyl-1-methyl-1H-pyrrole-2-carboxylate

  • Product code: SSC-038692
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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: 0.25g
  • 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 1315365-45-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1315365-45-7 / methyl 4-bromo-5-formyl-1-methylpyrrole-2-carboxylate

Standard CAS: 1315365-45-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1315365-45-7
Multi CAS
No
Molecular Formula
C8H8BrNO3
Molecular Weight
246.060000
Exact Mass
244.968760
SMILES
CN1C(=CC(=C1C=O)Br)C(=O)OC
InChI
InChI=1S/C8H8BrNO3/c1-10-6(8(12)13-2)3-5(9)7(10)4-11/h3-4H,1-2H3
InChIKey
OEBCRHVYOBLHGD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.84
TPSA
48.3

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
1.3
Consensus LogP
1.31
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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