[email protected]
CAS 119-72-2 4-Nitro-4′-aminostilbene-2,2′-disulfonic acid molecular structure lightbox
CAS RN: 119-72-2

4-Nitro-4′-aminostilbene-2,2′-disulfonic acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260124 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS119-72-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

119-72-2 / 5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid

SCHEMBL1536243 | SCHEMBL29692725 | 4-nitro-4'-amino-stilbene-2,2'-disulphonic acid

Standard CAS: 119-72-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119-72-2
Multi CAS
Yes
Molecular Formula
C14H12N2O8S2
Molecular Weight
400.400000
Exact Mass
400.003508
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C14H12N2O8S2/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24/h1-8H,15H2,(H,19,20,21)(H,22,23,24)/b2-1+
InChIKey
GHBWBMDGBCKAQU-OWOJBTEDSA-N
Synonyms
SCHEMBL1536243 SCHEMBL29692725 4-nitro-4'-amino-stilbene-2,2'-disulphonic acid 4-Nitro-4\'-aminostilbene-2,2\'-disulfonic acid 4-Amino-4a(2)-nitrostilbene-2,2a(2)-disulfonic acid

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
92.51
TPSA
177.9

LogP / Solubility

WLOGP
1.84
MLOGP
1.64
XLogP3
0.8
Consensus LogP
1.43
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.86

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

Customers Also Viewed

Get In Touch

Contact Us