![CAS 144873-97-2 [2-[1-(TRIPHENYLMETHYL)-1H-TETRAZOL-5-YL]PHENYL]BORONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/144873-97-2.gif)
CAS RN: 144873-97-2
[2-[1-(TRIPHENYLMETHYL)-1H-TETRAZOL-5-YL]PHENYL]BORONIC ACID
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-056216
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
144873-97-2 / [2-(1-trityltetrazol-5-yl)phenyl]boronic acid
Basic Information
CAS
144873-97-2
Multi CAS
No
Molecular Formula
C26H21BN4O2
Molecular Weight
432.300000
Exact Mass
432.175756
SMILES
B(C1=CC=CC=C1C2=NN=NN2C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)(O)O
InChI
InChI=1S/C26H21BN4O2/c32-27(33)24-19-11-10-18-23(24)25-28-29-30-31(25)26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19,32-33H
InChIKey
LCOAZIDDOCSTQX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
29
Fraction Csp3
0.04
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
127.68
TPSA
84.06
LogP / Solubility
WLOGP
2.86
MLOGP
2.54
XLogP3
2.86
Consensus LogP
2.75
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.56
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
Yes
Log Kp (skin permeation)
-3.33
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
3.5
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