5-Azaindole

1H-PYRROLO[3,2-C]PYRIDINE · SW-3 · SWF-3 · HARMYRINE · 5-AZAINDOLE · 5-Aza-1H-indole · 1,5-DIAZAINDENE · 1,6-DIAZAINDENE

Identifikatoren & physikalische Daten

CAS No.	271-34-1
Summenformel	C7H6N2
Durchschnittliche Molmasse	118,14 g/mol
Monoisotopische Masse	118,05309819 g/mol
SMILES	c1cc2[nH]ccc2cn1
InChIKey	SRSKXJVMVSSSHB-UHFFFAOYSA-N
PubChem CID	9220
ChEMBL	CHEMBL5192772
EC No.	676-348-8
DTXSID	DTXSID80181563

XLogP	1
Polarare Oberfläche (TPSA)	28,7
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	0
Schwere Atome	9
Formalladung	0
Komplexität	103
SpringerMaterials Properties	15N nuclear magnetic resonance spectrum
Schmelzpunkt	104.6-108.4°C
Siedepunkt	132°C/0.2mmHg(lit.)
Dichte	1.242±0.06 g/cm3(Predicted)
Lagerbedingungen	under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand	powder to crystal
pKa (Säurekonstante)	15.20±0.30(Predicted)
Farbe	White to Light yellow
Löslichkeit	Hardly soluble in water. Soluble in methanol and chloroform.
InChI	InChI=1S/C7H6N2/c1-4-9-7-2-3-8-5-6(1)7/h1-5,9H
InChIKey	SRSKXJVMVSSSHB-UHFFFAOYSA-N
SMILES	C1=NC=CC2NC=CC1=2
CAS Datenbank	271-34-1(CAS DataBase Reference)

GHS-Einstufung	DangerH302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 7 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (14.3%)
Zollcode	29339980
R-Sätze (R)	36/37/38-41-37/38-22
Gefahrensymbole	Xi,Xn
hazard_note	Irritant
Sicherheitshinweise (S)	26-36/37/39-39