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CAS 1583272-35-8 Methyl 6-bromo-3-methyl-1H-indole-4-carboxylate molecular structure lightbox
CAS RN: 1583272-35-8

Methyl 6-bromo-3-methyl-1H-indole-4-carboxylate

  • Product code: SSC-066761
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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 1583272-35-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1583272-35-8 / methyl 6-bromo-3-methyl-1H-indole-4-carboxylate

Standard CAS: 1583272-35-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1583272-35-8
Multi CAS
No
Molecular Formula
C11H10BrNO2
Molecular Weight
268.110000
Exact Mass
266.989490
SMILES
CC1=CNC2=CC(=CC(=C12)C(=O)OC)Br
InChI
InChI=1S/C11H10BrNO2/c1-6-5-13-9-4-7(12)3-8(10(6)9)11(14)15-2/h3-5,13H,1-2H3
InChIKey
PNLGPLIMVBBGDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.08
TPSA
42.09

LogP / Solubility

WLOGP
3.03
MLOGP
2.67
XLogP3
3
Consensus LogP
2.9
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

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

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