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CAS 1802983-27-2 2-Propenoic acid, 2-methyl-, 6-[4-[2-(4-butylphenyl)diazenyl]phenoxy]hexyl ester molecular structure lightbox
CAS RN: 1802983-27-2

2-Propenoic acid, 2-methyl-, 6-[4-[2-(4-butylphenyl)diazenyl]phenoxy]hexyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260614 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1802983-27-2
  • Purity/Analytical Methods: >99.0%
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1802983-27-2 / 6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate

Standard CAS: 1802983-27-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1802983-27-2
Multi CAS
No
Molecular Formula
C26H34N2O3
Molecular Weight
422.600000
Exact Mass
422.256943
SMILES
CCCCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)OCCCCCCOC(=O)C(=C)C
InChI
InChI=1S/C26H34N2O3/c1-4-5-10-22-11-13-23(14-12-22)27-28-24-15-17-25(18-16-24)30-19-8-6-7-9-20-31-26(29)21(2)3/h11-18H,2,4-10,19-20H2,1,3H3
InChIKey
ZSHGJPAUWXMYCA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
14
H-bond acceptors
5
Molar refractivity
125.41
TPSA
60.25

LogP / Solubility

WLOGP
7.5
MLOGP
6.63
XLogP3
7.8
Consensus LogP
7.31
Log S (ESOL)
-6.55
Class (ESOL)
Insoluble
Log S (Ali)
-8.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.31
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.03

Drug-likeness / Medicinal Chemistry

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

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