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CAS 131-27-1 2-Amino-4,8-naphthalenedisulfonic acid molecular structure lightbox
CAS RN: 131-27-1

2-Amino-4,8-naphthalenedisulfonic acid

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250316 100g In stock Inquiry
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  • Product code: starshine_CAS131-27-1
  • Purity/Analytical Methods: >99.0%
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131-27-1 / 3-aminonaphthalene-1,5-disulfonic acid

Standard CAS: 131-27-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
131-27-1
Multi CAS
No
Molecular Formula
C10H9NO6S2
Molecular Weight
303.300000
Exact Mass
302.987129
SMILES
C1=CC2=C(C=C(C=C2S(=O)(=O)O)N)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C10H9NO6S2/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)
InChIKey
MTJGVAJYTOXFJH-UHFFFAOYSA-N

Physical Properties

Physical Description
Dry Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
67.99
TPSA
134.76

LogP / Solubility

WLOGP
0.92
MLOGP
0.82
Consensus LogP
0.58
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately 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)
-3.92

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (81.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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