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CAS 63451-29-6 3-(2-PYRIDYL)-5 6-DIPHENYL-1 2 4-TRIAZI& molecular structure lightbox
CAS RN: 63451-29-6

3-(2-PYRIDYL)-5 6-DIPHENYL-1 2 4-TRIAZI&

  • Product code: SSC-173139
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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 63451-29-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

63451-29-6 / sodium;4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonate;hydrate

Standard CAS: 63451-29-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
63451-29-6
Multi CAS
Yes
Molecular Formula
C20H15N4NAO7S2
Molecular Weight
510.500000
Exact Mass
510.027985
InChI
InChI=1S/C20H14N4O6S2.Na.H2O/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17;;/h1-12H,(H,25,26,27)(H,28,29,30);;1H2/q;+1;/p-1
InChIKey
MBOKSYFCYXIJRZ-UHFFFAOYSA-M

Physical Properties

Physical Description
Bright yellow powder with a pungent odor
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
24
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
1
Molar refractivity
115.32
TPSA
194.63

LogP / Solubility

WLOGP
-1.4
MLOGP
-1.2
XLogP3
-1.4
Consensus LogP
-1.33
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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