CAS No.109324-83-6,octahydro-1H-pyrrolo[1,2-a][1,4]diazepine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	109324-83-6
Name:	octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

Formula:	C₈H₁₆N₂
Molecular Weight:	140.228
Synonyms:	Octahydro-1H-pyrrolo[1,2-a][1,4]diazepin;1,5-Diazabicyclo[5.3.0]decane;
Density:	1.01 g/cm³
Boiling Point:	201.669 °C at 760 mmHg
Flash Point:	79.853 °C
PSA:	15.27000
LogP:	0.71080

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Specification

The 1H-Pyrrolo[1,2-a][1,4]diazepine,octahydro-, with the CAS registry number 109324-83-6, is also known as Octahydro-1H-pyrrolo[1,2-a][1,4]diazepin. This chemical's molecular formula is C₈H₁₆N₂ and molecular weight is 140.23. What's more, its IUPAC name is 2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine.

Physical properties of 1H-Pyrrolo[1,2-a][1,4]diazepine,octahydro- are: (1)ACD/LogP: 0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/KOC (pH 5.5): 1; (5)#H bond acceptors: 2; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 15.27 Å²; (9)Index of Refraction: 1.526; (10)Molar Refractivity: 42.51 cm³; (11)Molar Volume: 138.423 cm³; (12)Surface Tension: 38.098 dyne/cm; (13)Density: 1.013 g/cm³; (14)Flash Point: 79.853 °C; (15)Enthalpy of Vaporization: 43.788 kJ/mol; (16)Boiling Point: 201.669 °C at 760 mmHg; (17)Vapour Pressure: 0.304 mmHg at 25°C.

Preparation: this chemical can be prepared by hex-5-en-2-one oxime by heating. This reaction will need reagent LiAlH₄ and solvent tetrahydrofuran with the reaction time of 12 hours. The yield is about 68%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CC2CNCCCN2C1
(2)InChI: InChI=1S/C8H16N2/c1-3-8-7-9-4-2-6-10(8)5-1/h8-9H,1-7H2
(3)InChIKey: QBNOLQLKVNGFCG-UHFFFAOYSA-N