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CAS 2408302-78-1 3H-3-Azadibenzo[g,ij]naphth[2,1,8-cde]azulene molecular structure lightbox
CAS RN: 2408302-78-1

3H-3-Azadibenzo[g,ij]naphth[2,1,8-cde]azulene

  • Product code: SSC-117284
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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 2408302-78-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2408302-78-1 / 23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

Standard CAS: 2408302-78-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2408302-78-1
Multi CAS
No
Molecular Formula
C22H13N
Molecular Weight
291.300000
Exact Mass
291.104799
SMILES
C1=CC=C2C(=C1)C3=C4C(=CC=C3)NC5=C4C6=C(C=CC=C26)C=C5
InChI
InChI=1S/C22H13N/c1-2-7-15-14(6-1)16-8-3-5-13-11-12-19-22(20(13)16)21-17(15)9-4-10-18(21)23-19/h1-12,23H
InChIKey
RQXCANSZTDGMIN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
23
H-bond donors
1
Molar refractivity
97.74
TPSA
15.79

LogP / Solubility

WLOGP
6.12
MLOGP
5.4
XLogP3
6
Consensus LogP
5.84
Log S (ESOL)
-6.24
Class (ESOL)
Insoluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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