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CAS 23112-88-1 dibenzo[b,f]azocin-6(5H)-one molecular structure lightbox
CAS RN: 23112-88-1

dibenzo[b,f]azocin-6(5H)-one

  • Product code: SSC-112594
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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 23112-88-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

23112-88-1 / 2-phenyl-1H-indole-3-carbaldehyde

Standard CAS: 23112-88-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23112-88-1
Multi CAS
No
Molecular Formula
C15H11NO
Molecular Weight
221.250000
Exact Mass
221.084064
SMILES
C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C=O
InChI
InChI=1S/C15H11NO/c17-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16-15/h1-10H,(H,16,17)
InChIKey
DVAIOEGZPDKFKC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
69.12
TPSA
32.86

LogP / Solubility

WLOGP
3.65
MLOGP
3.21
XLogP3
3.2
Consensus LogP
3.35
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.01
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)
-1.48

Drug-likeness / Medicinal Chemistry

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

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