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CAS 80531-13-1 1-benzyl-1H-indole-5-carbonitrile molecular structure lightbox
CAS RN: 80531-13-1

1-benzyl-1H-indole-5-carbonitrile

  • Product code: SSC-189335
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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: ＞97%
  • 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 80531-13-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

80531-13-1 / 1-benzylindole-5-carbonitrile

Standard CAS: 80531-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80531-13-1
Multi CAS
No
Molecular Formula
C16H12N2
Molecular Weight
232.280000
Exact Mass
232.100048
InChI
InChI=1S/C16H12N2/c17-11-14-6-7-16-15(10-14)8-9-18(16)12-13-4-2-1-3-5-13/h1-10H,12H2
InChIKey
XZCSETGZSGBGCI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
72.2
TPSA
28.72

LogP / Solubility

WLOGP
3.56
MLOGP
3.14
XLogP3
3.3
Consensus LogP
3.33
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61

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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