2-Methyl-[1,4]diazepane (65974-17-6)

The 2-Methyl-[1,4]diazepane, with the CAS registry number 65974-17-6, is also called 1H-1,4-diazepine, hexahydro-2-methyl-. It belongs to the product category of Pharmacetical, and should be stored at dry and cool environment. And the molecular formula of the chemical is C₆H₁₄N₂.

The characteristics of 2-Methyl-[1,4]diazepane are as followings: (1)ACD/LogP: 0.01; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 24.06 Å²; (11)Index of Refraction: 1.419; (12)Molar Refractivity: 34.46 cm³; (13)Molar Volume: 136.2 cm³; (14)Polarizability: 13.66×10^-24cm³; (15)Surface Tension: 25.1 dyne/cm; (16)Density: 0.838 g/cm³; (17)Flash Point: 61.5 °C; (18)Enthalpy of Vaporization: 41.08 kJ/mol; (19)Boiling Point: 174.5 °C at 760 mmHg; (20)Vapour Pressure: 1.2 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC1CNCCCN1
(2)InChI: InChI=1/C6H14N2/c1-6-5-7-3-2-4-8-6/h6-8H,2-5H2,1H3
(3)InChIKey: KMRLPKVQSAHVSQ-UHFFFAOYAR