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CAS 182311-45-1 4-(6-Acryloyloxyhexyloxy)-benzoesure (4-(trans-4-propylcyclohexyl)-phenylester) molecular structure lightbox
CAS RN: 182311-45-1

4-(6-Acryloyloxyhexyloxy)-benzoesure (4-(trans-4-propylcyclohexyl)-phenylester)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250601 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS182311-45-1
  • Purity/Analytical Methods: >99.0%
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182311-45-1 / [4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

Standard CAS: 182311-45-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
182311-45-1
Multi CAS
No
Molecular Formula
C31H40O5
Molecular Weight
492.600000
Exact Mass
492.287574
SMILES
CCCC1CCC(CC1)C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)OCCCCCCOC(=O)C=C
InChI
InChI=1S/C31H40O5/c1-3-9-24-10-12-25(13-11-24)26-14-20-29(21-15-26)36-31(33)27-16-18-28(19-17-27)34-22-7-5-6-8-23-35-30(32)4-2/h4,14-21,24-25H,2-3,5-13,22-23H2,1H3
InChIKey
YRCRSTBFFALONF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
14
H-bond acceptors
5
Molar refractivity
142.57
TPSA
61.83

LogP / Solubility

WLOGP
7.65
MLOGP
6.77
XLogP3
9.1
Consensus LogP
7.84
Log S (ESOL)
-7.04
Class (ESOL)
Insoluble
Log S (Ali)
-9.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H413 (11.1%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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