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CAS 52239-04-0 methyl N-ethyl-N-[4-[(5-nitro-2,1-benzisothiazol-3-yl)azo]phenyl]-beta-alaninate molecular structure lightbox
CAS RN: 52239-04-0

methyl N-ethyl-N-[4-[(5-nitro-2,1-benzisothiazol-3-yl)azo]phenyl]-beta-alaninate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260606 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS52239-04-0
  • Purity/Analytical Methods: >99.0%
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52239-04-0 / methyl 3-[N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate

Standard CAS: 52239-04-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52239-04-0
Multi CAS
Yes
Molecular Formula
C19H19N5O4S
Molecular Weight
413.500000
Exact Mass
413.115775
InChI
InChI=1S/C19H19N5O4S/c1-3-23(11-10-18(25)28-2)14-6-4-13(5-7-14)20-21-19-16-12-15(24(26)27)8-9-17(16)22-29-19/h4-9,12H,3,10-11H2,1-2H3
InChIKey
VHLFTCNAACYPDY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.26
Rotatable bonds
8
H-bond acceptors
9
Molar refractivity
111.41
TPSA
110.29

LogP / Solubility

WLOGP
5.01
MLOGP
4.43
XLogP3
4.6
Consensus LogP
4.68
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.47
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
Yes
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

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

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