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CAS 53313-85-2 2-(P-TOLUIDINO)NAPHTHALENE-6-SULFONIC ACID SODIUM SALT molecular structure lightbox
CAS RN: 53313-85-2

2-(P-TOLUIDINO)NAPHTHALENE-6-SULFONIC ACID SODIUM SALT

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250727 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-160591
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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: 1g
  • Available purity: ＞97%
  • 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 53313-85-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

53313-85-2 / sodium 6-(4-methylanilino)naphthalene-2-sulfonate

Standard CAS: 53313-85-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53313-85-2
Multi CAS
Yes
Molecular Formula
C17H14NNAO3S
Molecular Weight
335.400000
Exact Mass
335.059209
InChI
InChI=1S/C17H15NO3S.Na/c1-12-2-6-15(7-3-12)18-16-8-4-14-11-17(22(19,20)21)9-5-13(14)10-16;/h2-11,18H,1H3,(H,19,20,21);/q;+1/p-1
InChIKey
QZZGQOXRGFDEJP-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.37
TPSA
69.23

LogP / Solubility

WLOGP
0.8
MLOGP
0.72
XLogP3
0.8
Consensus LogP
0.77
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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