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CAS 82138-69-0 4-Methyl-5-(sulfomethylamino)-2-(2-thiazolylazo)benzoic acid molecular structure lightbox
CAS RN: 82138-69-0

4-Methyl-5-(sulfomethylamino)-2-(2-thiazolylazo)benzoic acid

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250714 100mg Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250713 100mg Out of stock 8-10 business days Inquiry
  • Product code: LINM813947
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82138-69-0 / 4-methyl-5-(sulfomethylamino)-2-(1,3-thiazol-2-yldiazenyl)benzoic acid

Standard CAS: 82138-69-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82138-69-0
Multi CAS
Yes
Molecular Formula
C12H12N4O5S2
Molecular Weight
356.400000
Exact Mass
356.024912
InChI
InChI=1S/C12H12N4O5S2/c1-7-4-10(15-16-12-13-2-3-22-12)8(11(17)18)5-9(7)14-6-23(19,20)21/h2-5,14H,6H2,1H3,(H,17,18)(H,19,20,21)
InChIKey
ZIDGWNWSQFOYHF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
3
Molar refractivity
84.47
TPSA
141.31

LogP / Solubility

WLOGP
2.82
MLOGP
2.5
XLogP3
1.9
Consensus LogP
2.41
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
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)
-2.89

Drug-likeness / Medicinal Chemistry

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

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