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CAS 129541-43-1 5-BROMO-4-CHLORO-3-INDOLYL BUTYRATE molecular structure lightbox
CAS RN: 129541-43-1

5-BROMO-4-CHLORO-3-INDOLYL BUTYRATE

  • Product code: SSC-036507
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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: ≥98%
  • 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 129541-43-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry

129541-43-1 / (5-bromo-4-chloro-1H-indol-3-yl) butanoate

Standard CAS: 129541-43-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
129541-43-1
Multi CAS
No
Molecular Formula
C12H11BrClNO2
Molecular Weight
316.580000
Exact Mass
314.966170
SMILES
CCCC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl
InChI
InChI=1S/C12H11BrClNO2/c1-2-3-10(16)17-9-6-15-8-5-4-7(13)12(14)11(8)9/h4-6,15H,2-3H2,1H3
InChIKey
UKTKOBRRRRODGL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.55
TPSA
42.09

LogP / Solubility

WLOGP
4.29
MLOGP
3.79
XLogP3
3.9
Consensus LogP
3.99
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501

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