8-Aminonaphthalene-1,3,6-trisulfonic acid

HCID 64951CAS 117-42-0

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12
InChIKey: UBDHSURDYAETAL-UHFFFAOYSA-N
Molecular formula: C10H9NO9S3
Average molar mass: 383.4 g/mol
Monoisotopic mass: 382.94394387

Overview

RN given refers to parent cpd

Names & identifiers

Preferred name: 8-Aminonaphthalene-1,3,6-trisulfonic acid
IUPAC: 8-aminonaphthalene-1,3,6-trisulfonic acid
English name: Koch acid
Molecular formula: C10H9NO9S3
Molecular weight: 383.37

Names & synonyms

117-42-01,3,6-Naphthalenetrisulfonic acid, 8-amino-Koch's acid8-Aminonaphthalene-1,3,6-trisulfonic acid8-Amino-1,3,6-naphthalenetrisulfonic acid1-Aminonaphthalene-3,6,8-trisulfonic acidD33V8NB7KBNSC-227195DTXSID5059454RefChem:547540aminonaphthalenetrisulfonic acidDTXCID1033400

Show more names

2-NaphthylKochaciNSC 227195Koch acid ISO 9001：2015 REACH6-naphthalenetrisulfonic acid, 8-amino-31,3,6-Naphthalenetrisulfonic acid,8-amino-3,6-Naphthalenetrisulfonic acid, 8-amino-1

1,3,6-ANTS8-aminonapthalene 1,3,6-trisulfonate204-188-7Koch acidAmino-H acidT Acid1-Naphthylamine-3,6,8-trisulfonic acid3,6,8-Trisulfo-1-naphthylamine

Database identifiers

CAS: 117-42-0、5398-34-5
PubChem CID: 64951
DTXSID: DTXSID5059454
ChEMBL: CHEMBL145537
UNII: D33V8NB7KB
EC Number: 204-188-7
Nikkaji: J173.257I

Properties

Computed structural properties

XLogP: -1.3
Topological polar surface area: 214 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 10
Rotatable bonds: 3
Heavy atoms: 23
Formal charge: 0
Complexity: 756

Physicochemical properties

Density: 1.974 · 1.974
pka: -1.62 · -1.62±0.40(Predicted)
FDA UNII: 33 V8NB7KB · D33V8NB7KB
EPA Substance Registry System: 1 · 1,3,6-Naphthalenetrisulfonic acid, 8-amino- (117-42-0)
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS ClassificationNot Classified

Hazard information

Hazard Classes and CategoriesNot Classified

Safety data

tsca: TSCA listed

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 1 item

Chemicals that emit light after excitation by light. The wave length of the emitted light is usually longer than that of the incident light. Fluorochromes are substances that cause fluorescence in other substances, i.e., dyes used to mark or label other compounds with fluorescent tags.

Uses & manufacturing

General Manufacturing Information1,3,6-Naphthalenetrisulfonic acid, 8-amino-: ACTIVE

Applications

UsesApart from caustic fusion to give H acid, the other main use is the production of chromotropic acid by treatment with strong caustic under pressure.