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CAS 50649-60-0 4-Pentylphenyl 4-propylbenzoate molecular structure lightbox
CAS RN: 50649-60-0

4-Pentylphenyl 4-propylbenzoate

  • Product code: SSC-157265
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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: 25g
  • Available purity: ＞97%
  • 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 50649-60-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

50649-60-0 / (4-pentylphenyl) 4-propylbenzoate

Standard CAS: 50649-60-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50649-60-0
Multi CAS
Yes
Molecular Formula
C21H26O2
Molecular Weight
310.400000
Exact Mass
310.193280
InChI
InChI=1S/C21H26O2/c1-3-5-6-8-18-11-15-20(16-12-18)23-21(22)19-13-9-17(7-4-2)10-14-19/h9-16H,3-8H2,1-2H3
InChIKey
WNBFPAKRCJNBBS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
95.07
TPSA
26.3

LogP / Solubility

WLOGP
5.59
MLOGP
4.93
XLogP3
7.1
Consensus LogP
5.87
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.64

Drug-likeness / Medicinal Chemistry

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

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