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CAS 7530-96-3 Phosphonium, (10-carboxydecyl)triphenyl-, bromide molecular structure lightbox
CAS RN: 7530-96-3

Phosphonium, (10-carboxydecyl)triphenyl-, bromide

  • Product code: SSC-184766
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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 7530-96-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

7530-96-3 / 10-carboxydecyl(triphenyl)phosphanium bromide

Standard CAS: 7530-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
7530-96-3
Multi CAS
No
Molecular Formula
C29H36BRO2P
Molecular Weight
527.500000
Exact Mass
526.163630
InChI
InChI=1S/C29H35O2P.BrH/c30-29(31)24-16-5-3-1-2-4-6-17-25-32(26-18-10-7-11-19-26,27-20-12-8-13-21-27)28-22-14-9-15-23-28;/h7-15,18-23H,1-6,16-17,24-25H2;1H
InChIKey
WNFYJWNAWIJMEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.34
Rotatable bonds
14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
139.2
TPSA
37.3

LogP / Solubility

WLOGP
3.58
MLOGP
3.19
XLogP3
3.58
Consensus LogP
3.45
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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