CAS RN: 21331-80-6
(2-DIMETHYLAMINOETHYL)TRIPHENYLPHOSPHONIUM BROMIDE
- Product code: SSC-101840
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: ≥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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
21331-80-6 / 2-(dimethylamino)ethyl-triphenylphosphanium bromide
Basic Information
CAS
21331-80-6
Multi CAS
No
Molecular Formula
C22H25BrNP
Molecular Weight
414.300000
Exact Mass
413.090800
SMILES
CN(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
InChI
InChI=1S/C22H25NP.BrH/c1-23(2)18-19-24(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3-17H,18-19H2,1-2H3;1H/q+1;/p-1
InChIKey
YIIHEMGEQQWSMA-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
108.57
TPSA
3.24
LogP / Solubility
WLOGP
0.55
MLOGP
0.51
XLogP3
0.55
Consensus LogP
0.54
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-4.86
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
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