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CAS 754156-53-1 3H-Indole,6-chloro-(9CI) molecular structure lightbox
CAS RN: 754156-53-1

3H-Indole,6-chloro-(9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250311 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS754156-53-1
  • Purity/Analytical Methods: >99.0%
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754156-53-1 / 6-chloro-3H-indole

Standard CAS: 754156-53-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
754156-53-1
Multi CAS
No
Molecular Formula
C8H6CLN
Molecular Weight
151.590000
Exact Mass
151.018877
InChI
InChI=1S/C8H6ClN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-2,4-5H,3H2
InChIKey
SEJYCLUJIPPVGG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
43.31
TPSA
12.36

LogP / Solubility

WLOGP
2.6
MLOGP
2.28
XLogP3
1.7
Consensus LogP
2.19
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-1.8

Drug-likeness / Medicinal Chemistry

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

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