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CAS 50536-72-6 3H-Benz[e]indole-2-carboxylic acid molecular structure lightbox
CAS RN: 50536-72-6

3H-Benz[e]indole-2-carboxylic acid

  • Product code: SSC-157117
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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: ≥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 50536-72-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

50536-72-6 / 3H-benzo[e]indole-2-carboxylic acid

Standard CAS: 50536-72-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50536-72-6
Multi CAS
No
Molecular Formula
C13H9NO2
Molecular Weight
211.220000
Exact Mass
211.063329
InChI
InChI=1S/C13H9NO2/c15-13(16)12-7-10-9-4-2-1-3-8(9)5-6-11(10)14-12/h1-7,14H,(H,15,16)
InChIKey
PZHFTOALJLZERX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
13
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
62.76
TPSA
53.09

LogP / Solubility

WLOGP
3.02
MLOGP
2.66
XLogP3
3.6
Consensus LogP
3.09
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

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

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