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CAS 4418-89-7 4-(4-Hydroxy-phenylazo)benzoic acid ethyl ester molecular structure lightbox
CAS RN: 4418-89-7

4-(4-Hydroxy-phenylazo)benzoic acid ethyl ester

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250227 1g / 5g / 25g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS4418-89-7
  • Purity/Analytical Methods: >99.0%
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4418-89-7 / ethyl 4-[(4-hydroxyphenyl)diazenyl]benzoate

Standard CAS: 4418-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4418-89-7
Multi CAS
No
Molecular Formula
C15H14N2O3
Molecular Weight
270.280000
Exact Mass
270.100442
InChI
InChI=1S/C15H14N2O3/c1-2-20-15(19)11-3-5-12(6-4-11)16-17-13-7-9-14(18)10-8-13/h3-10,18H,2H2,1H3
InChIKey
BJAJNFFVGJSFEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
74.68
TPSA
71.25

LogP / Solubility

WLOGP
3.98
MLOGP
3.51
XLogP3
4.2
Consensus LogP
3.9
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
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)
-1.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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