1H-Pyrrolo[2,3-b]pyridine-3-carbonitrile (4414-89-5)

The 3-Cyano-7-azaindole, with the CAS registry number 4414-89-5, has the systematic name of 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile. And the molecular formula of the chemical is C₈H₅N₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19.37; (6)ACD/BCF (pH 7.4): 19.38; (7)ACD/KOC (pH 5.5): 290.25; (8)ACD/KOC (pH 7.4): 290.5; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.61 Å²; (13)Index of Refraction: 1.684; (14)Molar Refractivity: 40.6 cm³; (15)Molar Volume: 106.8 cm³; (16)Polarizability: 16.09×10^-24cm³; (17)Surface Tension: 75.3 dyne/cm; (18)Density: 1.33 g/cm³; (19)Flash Point: 127.3 °C; (20)Enthalpy of Vaporization: 62.04 kJ/mol; (21)Boiling Point: 373.2 °C at 760 mmHg; (22)Vapour Pressure: 9.13E-06 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to respiratory system and skin, and is harmful by inhalation, in contact with skin and if swallowed, besides, it has risk of serious damage to eyes. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and do not breathe dust.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc2c1cccnc1nc2
(2)InChI: InChI=1/C8H5N3/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,(H,10,11)
(3)InChIKey: MUCWDACENIACBH-UHFFFAOYAF