1H-Indazol-3-carbonsure

Indazole-3-carboxylic acid

HCID 78250CAS 4498-67-3

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Grundinformationen

Standard-SMILES: O=C(O)c1n[nH]c2ccccc12
InChIKey: BHXVYTQDWMQVBI-UHFFFAOYSA-N
Summenformel: C8H6N2O2
Durchschnittliche Molmasse: 162,15 g/mol
Monoisotopische Masse: 162,04292743

Überblick

derivatives of above cpd are often antispermatogenic agents

Namen und Bezeichner

Bevorzugter Name: Indazole-3-carboxylic acid
IUPAC: 1H-indazole-3-carboxylic acid
Lokaler Name: 1H-Indazol-3-carbonsure
Englischer Name: Indazole-3-carboxylic acid
Summenformel: C8H6N2O2
Molmasse: 162.15

Namen und Synonyme

Indazole-3-carboxylic acid1H-Indazole-3-carboxylic acid4498-67-3Z1YOL9C0VNDTXSID10196347NSC-520610RefChem:148110DTXCID20118838224-794-53-Carboxyindazole2h-indazole-3-carboxylic acidGranisetron EP impurity H

Weitere Namen anzeigen

INDAPAMIDE1H-INDAZOL-3-CARBONIC ACIDNSC 520610AKOS BB-9978Indazole - 3 - carbo3-Carboxy-1H-indazoleGranisetron Impurity 9

MFCD00211066877309-58-5Benzopyrazole-3-carboxylic acidindazole-3-carboxilic acidMLS000085703EC 224-794-5F2130-0062AC-1391

Datenbank-Bezeichner

CAS: 4498-67-3
PubChem CID: 78250
DTXSID: DTXSID10196347
ChEMBL: CHEMBL502057
UNII: Z1YOL9C0VN
EC Number: 224-794-5
Nikkaji: J205.870G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 66 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 195

Physikochemische Eigenschaften

Schmelzpunkt: 266 · 266-270 °C (dec.)
Siedepunkt: 443.7 · 443.7±18.0 °C(Predicted)
Dichte: 1.506 · 1.506±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 3.03 · 3.03±0.10(Predicted)
Aggregatzustand: powder
Farbe: beige
BRN: 6354 · 6354
InChI: InChI=1S/C8H6N2O2/c11-8(12)7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10)(H,11,12)
InChIKey: BHXVYTQDWMQVBI-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(C(O)=O)=N1
CAS Datenbank: 4498 · 4498-67-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (55.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.