[email protected]
CAS 103535-06-4 (2-BENZYLOXYETHYL)TRIPHENYLPHOSPHONIUM BROMIDE molecular structure lightbox
CAS RN: 103535-06-4

(2-BENZYLOXYETHYL)TRIPHENYLPHOSPHONIUM BROMIDE

  • Product code: SSC-005111
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 103535-06-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

103535-06-4 / triphenyl(2-phenylmethoxyethyl)phosphanium bromide

(2-(Benzyloxy)ethyl)triphenylphosphonium bromide | (2-benzyloxyethyl)triphenylphosphonium bromide | Phosphonium,triphenyl[2-(phenylmethoxy)ethyl]-, bromide (1:1)

Standard CAS: 103535-06-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103535-06-4
Multi CAS
Yes
Molecular Formula
C27H26BrOP
Molecular Weight
477.400000
Exact Mass
476.090470
SMILES
C1=CC=C(C=C1)COCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]
InChI
InChI=1S/C27H26OP.BrH/c1-5-13-24(14-6-1)23-28-21-22-29(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27;/h1-20H,21-23H2;1H/q+1;/p-1
InChIKey
BICVQFBELAVBIE-UHFFFAOYSA-M
Synonyms
(2-(Benzyloxy)ethyl)triphenylphosphonium bromide (2-benzyloxyethyl)triphenylphosphonium bromide Phosphonium,triphenyl[2-(phenylmethoxy)ethyl]-, bromide (1:1) triphenyl(2-phenylmethoxyethyl)phosphanium;bromide MFCD28046423

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
24
Fraction Csp3
0.11
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
126.11
TPSA
9.23

LogP / Solubility

WLOGP
2.2
MLOGP
1.97
XLogP3
2.2
Consensus LogP
2.12
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.07

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

Customers Also Viewed

Get In Touch

Contact Us