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CAS 108683-61-0 Triphenyl-[(3,4,5-trimethoxyphenyl)-methyl]-phosphonium chloride molecular structure lightbox
CAS RN: 108683-61-0

Triphenyl-[(3,4,5-trimethoxyphenyl)-methyl]-phosphonium chloride

  • Product code: SSC-009983
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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
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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 108683-61-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

108683-61-0 / triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium chloride

Triphenyl-[(3,4,5-trimethoxyphenyl)-methyl]-phosphonium chloride | Triphenyl(3,4,5-trimethoxybenzyl)phosphonium chloride | triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium;chloride

Standard CAS: 108683-61-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108683-61-0
Multi CAS
No
Molecular Formula
C28H28ClO3P
Molecular Weight
478.900000
Exact Mass
478.146459
SMILES
COC1=CC(=CC(=C1OC)OC)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]
InChI
InChI=1S/C28H28O3P.ClH/c1-29-26-19-22(20-27(30-2)28(26)31-3)21-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;/h4-20H,21H2,1-3H3;1H/q+1;/p-1
InChIKey
UKSISPKRRVBOOL-UHFFFAOYSA-M
Synonyms
Triphenyl-[(3,4,5-trimethoxyphenyl)-methyl]-phosphonium chloride Triphenyl(3,4,5-trimethoxybenzyl)phosphonium chloride triphenyl-[(3,4,5-trimethoxyphenyl)methyl]phosphanium;chloride Phosphonium, triphenyl[(3,4,5-trimethoxyphenyl)methyl]-, chloride SCHEMBL4889037

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
24
Fraction Csp3
0.14
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
134.95
TPSA
27.69

LogP / Solubility

WLOGP
2.21
MLOGP
1.98
XLogP3
2.21
Consensus LogP
2.13
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
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
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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