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CAS 100900-07-0 Sodium 5-(2-Aminoethylamino)-1-naphthalenesulfonate molecular structure lightbox
CAS RN: 100900-07-0

Sodium 5-(2-Aminoethylamino)-1-naphthalenesulfonate

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250526 100mg In stock Inquiry
Batchno.20251109 1g In stock Inquiry
Batchno.20251206 250mg In stock Inquiry
  • Product code: ICTS0891
  • Purity/Analytical Methods: >98.0%(HPLC)
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100900-07-0 / sodium 5-(2-aminoethylamino)naphthalene-1-sulfonate

Sodium 5-((2-aminoethyl)amino)naphthalene-1-sulfonate | sodium 5-[(2-aminoethyl)amino]naphthalene-1-sulfonate | DTXSID80399484

Standard CAS: 100900-07-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100900-07-0
Multi CAS
Yes
Molecular Formula
C12H13N2NaO3S
Molecular Weight
288.300000
Exact Mass
288.054458
SMILES
C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)NCCN.[Na+]
InChI
InChI=1S/C12H14N2O3S.Na/c13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17;/h1-6,14H,7-8,13H2,(H,15,16,17);/q;+1/p-1
InChIKey
HGWRACRQRUQQGH-UHFFFAOYSA-M
Synonyms
Sodium 5-((2-aminoethyl)amino)naphthalene-1-sulfonate sodium 5-[(2-aminoethyl)amino]naphthalene-1-sulfonate DTXSID80399484 RefChem:1098704 DTXCID10350341

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
69.46
TPSA
95.25

LogP / Solubility

WLOGP
-1.88
MLOGP
-1.65
XLogP3
-1.88
Consensus LogP
-1.8
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-0.57
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.45
Class (SILICOS-IT)
Very 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)
-5.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.8%): 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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