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CAS 117-61-3 2,2′-Benzidinedisulfonic Acid (contains 20% Water at maximum) molecular structure lightbox
CAS RN: 117-61-3

2,2′-Benzidinedisulfonic Acid (contains 20% Water at maximum)

  • Product code: SSC-016830
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 500g
  • Available purity: tech. 70%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 117-61-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g tech. 70% 0 Out of Stock Hong Kong Inquiry

117-61-3 / 5-amino-2-(4-amino-2-sulfophenyl)benzenesulfonic acid

Benzidine-2,2'-disulfonic acid | 2,2'-Benzidinedisulfonic acid | 6,6'-Bimetanilic acid

Standard CAS: 117-61-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
117-61-3
Multi CAS
Yes
Molecular Formula
C12H12N2O6S2
Molecular Weight
344.400000
Exact Mass
344.013678
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)C2=C(C=C(C=C2)N)S(=O)(=O)O
InChI
InChI=1S/C12H12N2O6S2/c13-7-1-3-9(11(5-7)21(15,16)17)10-4-2-8(14)6-12(10)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)
InChIKey
MBJAPGAZEWPEFB-UHFFFAOYSA-N
Synonyms
Benzidine-2,2'-disulfonic acid 2,2'-Benzidinedisulfonic acid 6,6'-Bimetanilic acid 2,2'-Disulfobenzidine 4,4'-Diamino-[1,1'-biphenyl]-2,2'-disulfonic acid

Physical Properties

Melting Point
347 °F (decomposes) (NTP, 1992)
Physical Description
Leaflets or prisms or light purple powder. (NTP, 1992)
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
80.33
TPSA
160.78

LogP / Solubility

WLOGP
1.01
MLOGP
0.91
XLogP3
-0.3
Consensus LogP
0.54
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.1

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H315 (10.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (12.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H351 (68.4%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P264, P264+P265, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, P405, and P501

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