CAS RN: 52956-93-1
(7-carboxyheptyl)triphenylphosphonium bromide
- Product code: SSC-160123
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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
52956-93-1 / 7-carboxyheptyl(triphenyl)phosphanium bromide
Basic Information
CAS
52956-93-1
Multi CAS
No
Molecular Formula
C26H30BRO2P
Molecular Weight
485.400000
Exact Mass
484.116680
InChI
InChI=1S/C26H29O2P.BrH/c27-26(28)21-13-2-1-3-14-22-29(23-15-7-4-8-16-23,24-17-9-5-10-18-24)25-19-11-6-12-20-25;/h4-12,15-20H,1-3,13-14,21-22H2;1H
InChIKey
FZBHOQVRBBGPHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.27
Rotatable bonds
11
H-bond acceptors
1
H-bond donors
1
Molar refractivity
125.35
TPSA
37.3
LogP / Solubility
WLOGP
2.41
MLOGP
2.15
XLogP3
2.41
Consensus LogP
2.32
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble
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)
-3.97
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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