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CAS 114482-57-4 4-Cyanophenyl 4-(3-Butenyloxy)benzoate molecular structure lightbox
CAS RN: 114482-57-4

4-Cyanophenyl 4-(3-Butenyloxy)benzoate

Product Availability

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250122 1g Out of stock 5-7 business days Inquiry
Batchno.20260102 200mg In stock Shanghai, Shandong Inquiry
  • Product code: SSC-014255
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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: ≥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 114482-57-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

114482-57-4 / (4-cyanophenyl) 4-but-3-enoxybenzoate

4-Cyanophenyl 4-(3-butenyloxy)benzoate | DTXSID90344900 | RefChem:522250

Standard CAS: 114482-57-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114482-57-4
Multi CAS
No
Molecular Formula
C18H15NO3
Molecular Weight
293.300000
Exact Mass
293.105193
SMILES
C=CCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C18H15NO3/c1-2-3-12-21-16-10-6-15(7-11-16)18(20)22-17-8-4-14(13-19)5-9-17/h2,4-11H,1,3,12H2
InChIKey
XGRKLNHEYFRXFW-UHFFFAOYSA-N
Synonyms
4-Cyanophenyl 4-(3-butenyloxy)benzoate DTXSID90344900 RefChem:522250 DTXCID60295975 678-017-3

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
82.87
TPSA
59.32

LogP / Solubility

WLOGP
3.73
MLOGP
3.3
XLogP3
4.1
Consensus LogP
3.71
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble

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)
-1.86

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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