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CAS 50649-59-7 4-Pentylphenyl 4-methylbenzoate molecular structure lightbox
CAS RN: 50649-59-7

4-Pentylphenyl 4-methylbenzoate

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250103 100g In stock Shanghai Inquiry
Batchno.20260626 25g In stock Shanghai Inquiry
Batchno.20250906 5g In stock Shanghai Inquiry
  • Product code: SSC-157264
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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: 100g
  • 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 50649-59-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Shenzhen Inquiry

50649-59-7 / (4-pentylphenyl) 4-methylbenzoate

Standard CAS: 50649-59-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50649-59-7
Multi CAS
Yes
Molecular Formula
C19H22O2
Molecular Weight
282.400000
Exact Mass
282.161980
InChI
InChI=1S/C19H22O2/c1-3-4-5-6-16-9-13-18(14-10-16)21-19(20)17-11-7-15(2)8-12-17/h7-14H,3-6H2,1-2H3
InChIKey
OFNFLSYTTLXGBM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
85.81
TPSA
26.3

LogP / Solubility

WLOGP
4.95
MLOGP
4.36
XLogP3
6.1
Consensus LogP
5.14
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.93

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
2.5

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