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CAS 312693-54-2 Sodium 4-Amino-5-hydroxy-2,7-naphthalenedisulfonate Hydrate molecular structure lightbox
CAS RN: 312693-54-2

Sodium 4-Amino-5-hydroxy-2,7-naphthalenedisulfonate Hydrate

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260516 1g In stock Shandong Inquiry
Batchno.20250520 5g In stock Shanghai, Shandong Inquiry
  • Product code: LINS900231
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312693-54-2 / sodium;5-amino-4-hydroxy-7-sulfonaphthalene-2-sulfonate;hydrate

Standard CAS: 312693-54-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
312693-54-2
Multi CAS
No
Molecular Formula
C10H10NNaO8S2
Molecular Weight
359.300000
Exact Mass
358.974553
SMILES
C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)N)O)S(=O)(=O)[O-].O.[Na+]
InChI
InChI=1S/C10H9NO7S2.Na.H2O/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;;/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);;1H2/q;+1;/p-1
InChIKey
YYIGOAMEITZADH-UHFFFAOYSA-M

Physical Properties

Physical Description
Dry Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
3
Molar refractivity
71.42
TPSA
189.32

LogP / Solubility

WLOGP
-3.54
MLOGP
-3.1
XLogP3
-3.54
Consensus LogP
-3.39
Log S (ESOL)
-0.04
Class (ESOL)
Very soluble
Log S (Ali)
0.05
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.7
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)
-7.43

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 134 of 136 companies (only 1.5% companies provided GHS information). For more detailed information, please visit ECHA C&L website. H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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