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CAS 881735-82-6 4,4′,4”-(1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triyl)tris-Benzoic acid molecular structure lightbox
CAS RN: 881735-82-6

4,4′,4”-(1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triyl)tris-Benzoic acid

  • Product code: SSC-198688
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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 881735-82-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

881735-82-6 / 4-[7,11-bis(4-carboxyphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]benzoic acid

Standard CAS: 881735-82-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
881735-82-6
Multi CAS
No
Molecular Formula
C27H15N7O6
Molecular Weight
533.500000
Exact Mass
533.108381
InChI
InChI=1S/C27H15N7O6/c35-22(36)16-7-1-13(2-8-16)19-28-25-30-20(14-3-9-17(10-4-14)23(37)38)32-27-33-21(31-26(29-19)34(25)27)15-5-11-18(12-6-15)24(39)40/h1-12H,(H,35,36)(H,37,38)(H,39,40)
InChIKey
JJZJCHKUZUKVDL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
18
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
3
Molar refractivity
143.96
TPSA
189.3

LogP / Solubility

WLOGP
2.83
MLOGP
2.53
XLogP3
3.9
Consensus LogP
3.09
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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