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CAS 129541-42-0 5-BROMO-4-CHLORO-3-INDOLYL CAPRYLATE molecular structure lightbox
CAS RN: 129541-42-0

5-BROMO-4-CHLORO-3-INDOLYL CAPRYLATE

Product Availability

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250730 5mg / 25mg / 100mg / 250mg Confirm by inquiry Shanghai, Hebei, Shandong Inquiry
  • Product code: starshine_CAS129541-42-0
  • Purity/Analytical Methods: >99.0%
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129541-42-0 / (5-bromo-4-chloro-1H-indol-3-yl) octanoate

Standard CAS: 129541-42-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
129541-42-0
Multi CAS
No
Molecular Formula
C16H19BrClNO2
Molecular Weight
372.700000
Exact Mass
371.028770
SMILES
CCCCCCCC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl
InChI
InChI=1S/C16H19BrClNO2/c1-2-3-4-5-6-7-14(20)21-13-10-19-12-9-8-11(17)16(18)15(12)13/h8-10,19H,2-7H2,1H3
InChIKey
QTWMXGHFXBQNEJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
1
Molar refractivity
90.02
TPSA
42.09

LogP / Solubility

WLOGP
5.85
MLOGP
5.17
XLogP3
6.1
Consensus LogP
5.71
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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