[email protected]
CAS 111088-69-8 (3-Methoxypropyl)triphenylphosphonium bromide molecular structure lightbox
CAS RN: 111088-69-8

(3-Methoxypropyl)triphenylphosphonium bromide

  • Product code: SSC-011967
GET A QUOTE
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
Request Bulk Quote

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 111088-69-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

111088-69-8 / 3-methoxypropyl(triphenyl)phosphanium bromide

(3-Methoxypropyl)triphenylphosphonium bromide | Phosphonium, (3-methoxypropyl)triphenyl-, bromide | MFCD20482687

Standard CAS: 111088-69-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111088-69-8
Multi CAS
No
Molecular Formula
C22H24BrOP
Molecular Weight
415.300000
Exact Mass
414.074810
SMILES
COCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
InChI
InChI=1S/C22H24OP.BrH/c1-23-18-11-19-24(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22;/h2-10,12-17H,11,18-19H2,1H3;1H/q+1;/p-1
InChIKey
LHNDMMYQNGTXEA-UHFFFAOYSA-M
Synonyms
(3-Methoxypropyl)triphenylphosphonium bromide Phosphonium, (3-methoxypropyl)triphenyl-, bromide MFCD20482687 3-methoxypropyl(triphenyl)phosphanium;bromide (3-Methoxypropyl)triphenylphosphoniumbromide

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
106.51
TPSA
9.23

LogP / Solubility

WLOGP
1.02
MLOGP
0.92
XLogP3
1.02
Consensus LogP
0.99
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly 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)
-4.53

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

Customers Also Viewed

Get In Touch

Contact Us