CAS RN: 2091-46-5
Triphenylpropargylphosphonium Bromide
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-098634
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: 25g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 25g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
2091-46-5 / triphenyl(prop-2-ynyl)phosphanium bromide
Basic Information
CAS
2091-46-5
Multi CAS
No
Molecular Formula
C21H18BrP
Molecular Weight
381.200000
Exact Mass
380.032950
SMILES
C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
InChI
InChI=1S/C21H18P.BrH/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h1,3-17H,18H2;1H/q+1;/p-1
InChIKey
AFZDAWIXETXKRE-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
98.85
TPSA
0.0000
LogP / Solubility
WLOGP
0.62
MLOGP
0.57
XLogP3
0.62
Consensus LogP
0.6
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly 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)
-4.61
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
2.5
