[email protected]
CAS 137-50-8 1,3-PHENYLENEDIAMINE-4,6-DISULFONIC ACID molecular structure lightbox
CAS RN: 137-50-8

1,3-PHENYLENEDIAMINE-4,6-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.20250821 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS137-50-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

137-50-8 / 4,6-diaminobenzene-1,3-disulfonic acid

Standard CAS: 137-50-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
137-50-8
Multi CAS
No
Molecular Formula
C6H8N2O6S2
Molecular Weight
268.300000
Exact Mass
267.982378
SMILES
C1=C(C(=CC(=C1N)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C6H8N2O6S2/c7-3-1-4(8)6(16(12,13)14)2-5(3)15(9,10)11/h1-2H,7-8H2,(H,9,10,11)(H,12,13,14)
InChIKey
YADSWTKOIHUSDX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
4
Molar refractivity
54.9
TPSA
160.78

LogP / Solubility

WLOGP
-0.66
MLOGP
-0.57
XLogP3
-0.8
Consensus LogP
-0.68
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.1
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.82

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (14.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

Customers Also Viewed

Get In Touch

Contact Us