CAS RN: 104497-79-2
2,3-Bis(4-methoxyphenyl)-5-phenyltetrazolium Chloride
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-006306
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
104497-79-2 / 2,3-bis(4-methoxyphenyl)-5-phenyl-1H-tetrazol-1-ium chloride
2,3-Bis(4-methoxyphenyl)-5-phenyltetrazolium Chloride | MFCD00060012 | 2,3-bis(4-methoxyphenyl)-5-phenyltetrazol-2-ium;chloride
Basic Information
CAS
104497-79-2
Multi CAS
Yes
Molecular Formula
C21H21ClN4O2
Molecular Weight
396.900000
Exact Mass
396.135304
SMILES
COC1=CC=C(C=C1)N2[NH2+]C(=NN2C3=CC=C(C=C3)OC)C4=CC=CC=C4.[Cl-]
InChI
InChI=1S/C21H20N4O2.ClH/c1-26-19-12-8-17(9-13-19)24-22-21(16-6-4-3-5-7-16)23-25(24)18-10-14-20(27-2)15-11-18;/h3-15H,1-2H3,(H,22,23);1H
InChIKey
NOZHYDNCKJJAFH-UHFFFAOYSA-N
Synonyms
2,3-Bis(4-methoxyphenyl)-5-phenyltetrazolium Chloride
MFCD00060012
2,3-bis(4-methoxyphenyl)-5-phenyltetrazol-2-ium;chloride
2,3-Bis(4-methoxyphenyl)-5-phenyl-2H-tetrazol-3-ium chloride
SCHEMBL916630
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
105.85
TPSA
53.91
LogP / Solubility
WLOGP
-0.21
MLOGP
-0.16
XLogP3
-0.21
Consensus LogP
-0.19
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
