CAS RN: 1427359-26-9
5-chloro-1h-indole-6-carbonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250421 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1427359-26-9
- Purity/Analytical Methods: >99.0%
1427359-26-9 / 5-chloro-1H-indole-6-carbonitrile
Basic Information
CAS
1427359-26-9
Multi CAS
No
Molecular Formula
C9H5ClN2
Molecular Weight
176.600000
Exact Mass
176.014126
SMILES
C1=CNC2=CC(=C(C=C21)Cl)C#N
InChI
InChI=1S/C9H5ClN2/c10-8-3-6-1-2-12-9(6)4-7(8)5-11/h1-4,12H
InChIKey
LLOHWURGVUMHRI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.02
TPSA
39.58
LogP / Solubility
WLOGP
2.69
MLOGP
2.37
XLogP3
2.4
Consensus LogP
2.49
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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