4-Aminonicotinic acid

HCID 319979CAS 7418-65-7

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Grundinformationen

Standard-SMILES: Nc1ccncc1C(=O)O
InChIKey: IASBMUIXBJNMDW-UHFFFAOYSA-N
Summenformel: C6H6N2O2
Durchschnittliche Molmasse: 138,12 g/mol
Monoisotopische Masse: 138,04292743

Überblick

4-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 4 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It is functionally related to a nicotinic acid and a 4-aminopyridine.

Namen und Bezeichner

Bevorzugter Name: 4-Aminonicotinic acid
IUPAC: 4-aminopyridine-3-carboxylic acid
Englischer Name: 4-Amino-3-pyridinecarboxylic acid
Summenformel: C6H6N2O2
Molmasse: 138.12

Namen und Synonyme

4-aminonicotinic acid7418-65-74-aminopyridine-3-carboxylic acidCHEBI:68577DTXSID00313061RefChem:518253DTXCID00264185628-821-54-Amino-nicotinic acid4-Amino-3-pyridinecarboxylic acid4-Amino Nicotinic Acid4-amino-3-carboxypyridine

Weitere Namen anzeigen

H-4ANIC-OHAURORA KA-2553AKOS BBS-00001375IFLAB-BB F1957-0006RARECHEM AL BE 13864-Aminonicotinc acid4-AminonicotinicAcid98%4-Aminonicotinic acid 99%

4-aminonicotinicacidMFCD002341833-PYRIDINECARBOXYLIC ACID, 4-AMINO-4-aminonicotinateCHEMBL3617320CS-W002555NSC 266130PS-3347

Datenbank-Bezeichner

CAS: 7418-65-7
PubChem CID: 319979
DTXSID: DTXSID00313061
ChEMBL: CHEMBL3617320
ChEBI: CHEBI:68577
EC Number: 628-821-5
Nikkaji: J81.393A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 76,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 138

Physikochemische Eigenschaften

Schmelzpunkt: 307 · 307-312 °C
Siedepunkt: 253.51 °C · 253.51°C (rough estimate)
Dichte: 1.3471 · 1.3471 (rough estimate)
Brechungsindex: 1.51 · 1.5100 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Soluble in aqueous acid and base.
pka: 2.94 · 2.94±0.10(Predicted)
Aggregatzustand: Powder
Farbe: Cream to yellow
Major Application: peptide synthesis
InChI: InChI=1S/C6H6N2O2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H2,7,8)(H,9,10)
InChIKey: IASBMUIXBJNMDW-UHFFFAOYSA-N
SMILES: C1=NC=CC(N)=C1C(O)=O
CAS Datenbank: 7418 · 7418-65-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.