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4318-37-0

Basic Information
CAS No.: 4318-37-0
Name: N-Methylhomopiperazine
Article Data: 22
Molecular Structure:
Molecular Structure of 4318-37-0 (N-Methylhomopiperazine)
Formula: C6H14N2
Molecular Weight: 114.191
Synonyms: 1-Methyl-1,4-diazepane;N-Methyl-homopiperazine;1-Methylhomopiperazine;N-MethylhomopiperazineN-methyl-1,4-diazacycloheptane;Hexahydro-1-methyl-1H-1,4-diazepine;
EINECS: 629-362-3
Density: 0.87 g/cm3
Melting Point: 33oC
Boiling Point: 157.386 °C at 760 mmHg
Flash Point: 54.295 °C
Appearance: Colorless or light yellow clear liquid
Hazard Symbols: CorrosiveC
Risk Codes: 10-22-34
Safety: 16-26-27-36/37/39-45
Transport Information: UN 2920 8/PG 2
PSA: 15.27000
LogP: 0.17820
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    N-Methylhomopiperazine

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Specification

The IUPAC name of N-Methylhomopiperazine is 1-methyl-1,4-diazepane. With the CAS registry number 4318-37-0, it is also named as Hexahydro-1-methyl-1H-1,4-diazepine. The product's categories are Amines and Anilines; Heterocycles. Besides, it is , which should be stored in a sealed, dark, ventilated and dry place. In addition, its molecular formula is C6H14N2 and molecular weight is 114.19.

The other characteristics of this product can be summarized as: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 2; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 15.27 Å2; (10)Index of Refraction: 1.441; (11)Molar Refractivity: 34.681 cm3; (12)Molar Volume: 131.28 cm3; (13)Polarizability: 13.749×10-24cm3; (14)Surface Tension: 25.591 dyne/cm; (15)Density: 0.87 g/cm3; (16)Flash Point: 54.295 °C; (17)Enthalpy of Vaporization: 39.407 kJ/mol; (18)Boiling Point: 157.386 °C at 760 mmHg; (19)Vapour Pressure: 2.761 mmHg at 25 °C.

Uses of N-Methylhomopiperazine: it can react with 2-Chloro-1H-benzoimidazole to get 2-(4-Methyl-1-homoπperazinyl)benzimidazole.



This reaction will occur at temperature of 125 °C for 5 hours. The yield is 38 %.

When you are using this chemical, please be cautious about it as the following: it is flammable that may cause burns. Please keep away from sources of ignition. Moreover, it is harmful if swallowed. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Additionally, you should wear suitable protective clothing, gloves and eye/face protection. And please take off immediately all contaminated clothing. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES: CN1CCCNCC1
(2)InChI: InChI=1/C6H14N2/c1-8-5-2-3-7-4-6-8/h7H,2-6H2,1H3
(3)InChIKey: FXHRAKUEZPSMLJ-UHFFFAOYAB