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7-Azaindole structure
7-Azaindole structure

7-Azaindole

Iupac Name:1H-pyrrolo[2,3-b]pyridine
CAS No.:271-63-6
Molecular Weight:118.13594
Introduction: 7-Azaindole is imidazolinone derivatives as CGRP receptor antagonists used in the treatment. View more+
1. Names and Identifiers
1.1 Name
7-Azaindole
1.2 Synonyms

1,7-Diaza-1H-indene 1,7-Diazaindene 1,7-Dideazapurine 1H-Pyrrole[2,3-b]pyridine 1H-Pyrrolo[2,3-b]pyridine 7-Aza-1-pyrindine 7-Aza-7H-indole 7-Azaindole 7-AZAINDOLE CRYSTALLINE 7H-Pyrrolo[2,3-b]pyridine NSC 67063 NSC 77951 Pyrrolo(2,3-b)pyridine

1.3 CAS No.
271-63-6
1.4 CID
9222
1.5 EINECS(EC#)
205-981-0
1.6 Molecular Formula
C7H6N2 (isomer)
1.7 Inchi
InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)
1.8 InChkey
MVXVYAKCVDQRLW-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC2=C(NC=C2)N=C1
1.10 Isomers Smiles
C1=CC2=C(NC=C2)N=C1
2. Properties
3.1 Density
270
3.1 Melting point
103-107℃
3.1 Boiling point
270℃
3.1 Refractive index
1.696?
3.1 Flash Point
124.8 °C
3.1 Vapour pressure
0.0094mmHg at 25°C
3.1 Precise Quality
118.05300
3.1 PSA
28.68000
3.1 logP
1.56290
3.1 Appearance
brown-cyrstalline solid
3.2 Chemical Properties
Brown-Cyrstalline Solid
3.3 Color/Form
White to Yellow Solid
3.4 pKa
7.69±0.20(Predicted)
3.5 Water Solubility
Very soluble
3.6 Stability
Stable under normal temperatures and pressures.
3.7 StorageTemp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
4.1 Purification Methods
Recrystallise it repeatedly from EtOH, then sublime it in a vacuum [Tokumura et al. J Am Chem Soc 109 1346 1987]. The N-acetate has m 65-66o (from *C6H6), and the picrate has m 232-233o (from Me2CO) [Clemo & Swan J Chem Soc 603 1945, Beilstein 23 III/IV 1105.] 7-Azaindole Preparation Products And Raw materials Preparation Products
4.2 Storage
Ambient temperatures.
4.3 Usage
7-Azaindole is imidazolinone derivatives as CGRP receptor antagonists used in the treatment.
4. Safety and Handling
5.1 Hazard Codes
Xi
5.1 Risk Statements
R36
5.1 Safety Statements
S26;S39
5.1 Hazard Class
IRRITANT
5.1 WGK Germany
3
5.1 RTECS
UY8710000
5.1 Safety

Hazard Codes:?IrritantXi,?HarmfulXn
Risk Statements: 36-41-37/38-22?
R36:Irritating to eyes.?
R41:Risk of serious damage to the eyes.?
R37/38:Irritating to respiratory system and skin.?
R22:Harmful if swallowed.
Safety Statements: 39-26-36/37/39?
S39:Wear eye / face protection.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 3
RTECS: UY8710000
HazardClass: IRRITANT
HS Code: 29339990?

5.2 Specification

?7-Azaindole (CAS NO.271-63-6) is also named as 1,7-Diazaindene ; 1,7-Dideazapurine ; 7-Aza-1-pyrindine ; 7H-Pyrrolo(2,3-b)pyridine ; NSC 67063?; 1H-Pyrrolo(2,3-b)pyridine .?7-Azaindole (CAS NO.271-63-6) is brown-cyrstalline solid.

5.3 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 490mg/kg (490mg/kg) ? Journal of Medicinal Chemistry. Vol. 6, Pg. 480, 1963.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Computational chemical data
  • Molecular Weight:118.13594g/mol
  • Molecular Formula:C7H6N2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:118.053098200
  • Monoisotopic Mass:118.053098200
  • Complexity:103
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:28.7
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
10. Question & Answer
  • The majority of kinase inhibitors have been developed as ATP competitors to interact with a hinge region in ATP binding sites of kinases. 7-Azaindole has been found as an excellent hinge binding motif by making two hydrogen bonds with the kinase hinge region. Vemurafenib, a B-RAF kinase (serine&nda...
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