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CAS 88088-95-3 Tris(1H-benzotriazol-1-yl)methane molecular structure lightbox
CAS RN: 88088-95-3

Tris(1H-benzotriazol-1-yl)methane

  • Product code: SSC-198530
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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 88088-95-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

88088-95-3 / 1-[bis(benzotriazol-1-yl)methyl]benzotriazole

Standard CAS: 88088-95-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
88088-95-3
Multi CAS
No
Molecular Formula
C19H13N9
Molecular Weight
367.400000
Exact Mass
367.129391
InChI
InChI=1S/C19H13N9/c1-4-10-16-13(7-1)20-23-26(16)19(27-17-11-5-2-8-14(17)21-24-27)28-18-12-6-3-9-15(18)22-25-28/h1-12,19H
InChIKey
VENLCXAGJRTBFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
27
Fraction Csp3
0.05
Rotatable bonds
3
H-bond acceptors
9
Molar refractivity
102.42
TPSA
92.13

LogP / Solubility

WLOGP
2.47
MLOGP
2.2
XLogP3
3.3
Consensus LogP
2.66
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-3.2

Drug-likeness / Medicinal Chemistry

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

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