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CAS 168021-79-2 1,3-BENZENEDISULFONIC ACID, 4-[[(1,1-DIMETHYLETHYL)OXIDOIMINO]METHYL]-,DISODIUM SALT molecular structure lightbox
CAS RN: 168021-79-2

1,3-BENZENEDISULFONIC ACID, 4-[[(1,1-DIMETHYLETHYL)OXIDOIMINO]METHYL]-,DISODIUM SALT

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260324 10mg / 50mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-073280
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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: 0.25g
  • Available purity: ≥95%
  • 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 168021-79-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

168021-79-2 / disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]benzene-1,3-disulfonate

Standard CAS: 168021-79-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168021-79-2
Multi CAS
No
Molecular Formula
C11H13NNa2O7S2
Molecular Weight
381.300000
Exact Mass
380.992883
SMILES
CC(C)(C)/[N+](=C/C1=C(C=C(C=C1)S(=O)(=O)[O-])S(=O)(=O)[O-])/[O-].[Na+].[Na+]
InChI
InChI=1S/C11H15NO7S2.2Na/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19;;/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2/b12-7-;;
InChIKey
XLZOVRYBVCMCGL-BPNVQINPSA-L

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
70.91
TPSA
140.47

LogP / Solubility

WLOGP
-5.77
MLOGP
-5.06
XLogP3
-5.77
Consensus LogP
-5.53
Log S (ESOL)
1.44
Class (ESOL)
Highly soluble
Log S (Ali)
1.48
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.29
Class (SILICOS-IT)
Highly 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)
-9.14

Drug-likeness / Medicinal Chemistry

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

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