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CAS 49763-64-6 4-CYANOPHENYL 4-PENTYLBENZOATE molecular structure lightbox
CAS RN: 49763-64-6

4-CYANOPHENYL 4-PENTYLBENZOATE

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6 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250228 100g Out of stock Inquiry
Batchno.20250317 25g In stock Shenzhen, Wuhan Inquiry
Batchno.20260427 500g Out of stock Inquiry
Batchno.20260201 5g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250123 5g / 25g / 100g Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250309 1g / 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: LINC888244
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49763-64-6 / (4-cyanophenyl) 4-pentylbenzoate

Standard CAS: 49763-64-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
49763-64-6
Multi CAS
No
Molecular Formula
C19H19NO2
Molecular Weight
293.400000
Exact Mass
293.141579
InChI
InChI=1S/C19H19NO2/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h6-13H,2-5H2,1H3
InChIKey
WCCDNUMASFDPFO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
85.79
TPSA
50.09

LogP / Solubility

WLOGP
4.51
MLOGP
3.98
XLogP3
5.5
Consensus LogP
4.66
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.31

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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