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CAS 26960-68-9 1-benzyl-5-chloroindole-2,3-dione molecular structure lightbox
CAS RN: 26960-68-9

1-benzyl-5-chloroindole-2,3-dione

  • Product code: SSC-125450
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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: 0.1g
  • 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 26960-68-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

26960-68-9 / 1-benzyl-5-chloroindole-2,3-dione

Standard CAS: 26960-68-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26960-68-9
Multi CAS
No
Molecular Formula
C15H10ClNO2
Molecular Weight
271.700000
Exact Mass
271.040006
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)Cl)C(=O)C2=O
InChI
InChI=1S/C15H10ClNO2/c16-11-6-7-13-12(8-11)14(18)15(19)17(13)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKey
CCPOUFJZMAONLI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
73.41
TPSA
37.38

LogP / Solubility

WLOGP
3.07
MLOGP
2.71
XLogP3
3
Consensus LogP
2.93
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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