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4-Azaindole(CAS No. 272-49-1)

4-Azaindole C7H6N2 (cas 272-49-1) Molecular Structure

272-49-1 Structure

Identification and Related Records

【Name】
4-Azaindole
【Iupac name】
1H-pyrrolo[3,2-b]pyridine
【CAS Registry number】
272-49-1
【Synonyms】
5-23-06-00303 (Beilstein Handbook Reference)
1H-Pyrrolo[3,2-b]pyridine
5,9-diazabicyclo[4.3.0]nona-2,4,7,10-tetraene
1H-Pyrrolo(3,2-b)pyridine
1,4-Diazaindene
【Molecular Formula】
C7H6N2 (Products with the same molecular formula)
【Molecular Weight】
118.13594
【Inchi】
InChI=1S/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H
【InChIKey】
XWIYUCRMWCHYJR-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC2=C(C=CN2)N=C1
【MOL File】
272-49-1.mol

Chemical and Physical Properties

【Appearance】
White to off-white crystalline powder
【Density】
1.242 g/cm3
【Melting Point】
126-127oC
【Boiling Point】
273.8 oC
【Vapour】
0.009mmHg at 25°C
【Refractive Index】
1.697
【Flash Point】
124.8 oC
【Water】
Hardly soluble in water, but soluble in methanol and chloroform
【Solubilities】
Hardly soluble in water, but soluble in methanol and chloroform
【HS Code】
29339980
【Computed Properties】
Molecular Weight:118.13594 [g/mol]
Molecular Formula:C7H6N2
XLogP3-AA:1.1
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:0
Tautomer Count:2
Exact Mass:118.053098
MonoIsotopic Mass:118.053098
Topological Polar Surface Area:28.7
Heavy Atom Count:9
Formal Charge:0
Complexity:103
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【HazardClass】
IRRITANT
【Hazard Note】

Irritant

【Safety】

Safety Information of 4-Azaindole (CAS No.272-49-1):
Hazard Codes:?IrritantXi
Hazard Note: Irritant
HazardClass: IRRITANT

【Specification】

? ?4-Azaindole (CAS No.272-49-1), it also can be called 1H-Pyrrolo[3.2-b]pyridine ; 1,4-Diazaindene .It is white to off-white crystalline powder.Several 4-azaindole and 7-azaindole dimer analogues of melatonin with a bisalkoxyalkyl spacer between the position 5 of each heterocycle were synthetized. Results suggest the distance between indole ring seems to be an important parameter in determining the potency of binding with melatonin receptor site. Storage of 4-Azaindole: Keep container closed tightly, refrigerate (2-8°C), store dry, and protect from light.

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