4-Azaindole

HCID 9226

Notes Reactions

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Basic information

CAS: 272-49-1
Standard SMILES: c1cnc2cc[nH]c2c1
InChIKey: XWIYUCRMWCHYJR-UHFFFAOYSA-N
Molecular formula: C7H6N2
Average molar mass: 118.14 g/mol
Monoisotopic mass: 118.05309819

Overview

structure in first source

Names & identifiers

Preferred name: 4-Azaindole
IUPAC: 1H-pyrrolo[3,2-b]pyridine
English name: 4-Azaindole
Molecular formula: C7H6N2
Molecular weight: 118.14

Names & synonyms

4-AZAINDOLERefChem:79964674-574-1272-49-11H-pyrrolo[3,2-b]pyridine1,4-DiazaindeneMFCD00971977PYRROLOPYRIDINE1H-Pyrrolo[3.2-b]pyridine1H-Pyrrolo(3,2-b)pyridinepyrrolo[3,2-b]pyridine4-Azaindole;4-Azaindole

Show more names

4-Azindole4-Aza-1H-indole4-Azaindole,97%o[3,2-b]pyridine4-AZAINDOLE, 98+%Pyrrolo Pyridine derivative1H-Pyrrolo[3,2-b]pyridine>

SCHEMBL125655-23-06-00303 (Beilstein Handbook Reference)AC-088PB185231H-pyrrolo[3,2-b]pyridine, AldrichCPRSY019307A-9485Q27454752

Database identifiers

CAS: 272-49-1
PubChem CID: 9226
DTXSID: DTXSID00181666
ChEMBL: CHEMBL5184883
EC Number: 674-574-1
Nikkaji: J2.252.650B、J72.955H

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 28.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 103

Physicochemical properties

Melting point: 126 · 126-127°C
Boiling point: 273.8 · 273.8±13.0 °C(Predicted)
Density: 1.242 · 1.242±0.06 g/cm3(Predicted)
RTECS: 8715000 · UY8715000
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: Solid
pka: 14.66 · 14.66±0.30(Predicted)
color: Light orange to Yellow to Green
Water Solubility: Soluble in methanol and chloroform. Slightly soluble in water.
λmax: 288 nm · 288nm(lit.)
InChI: InChI=1S/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H
InChIKey: XWIYUCRMWCHYJR-UHFFFAOYSA-N
SMILES: C12C=CNC1=CC=CN=2
CAS DataBase Reference: 272 · 272-49-1(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H318
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 41 · 41
Safety Statements: 26 · 26-39
HazardClass: IRRITANT
HS Code: 29339980 · 29339980
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302+H312+H332 (20%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (20%)

Safety data

hs_code: 29339980
risk_code: 41
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 26-39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H318
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses4-Azaindole is used a reagent for the creation of complex molecules. When combined with a bisalkoxyalkyl spacer, they can be used to target melatonin MT 1 receptors over MT 2 receptors.

UsesIt is an important raw material and intermediate used in organic synthesis agrochemical, pharmaceutical and dyestuff field.