CAS No.4390-39-0,9-Azabicyclo[3.3.1]nonan-3-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4390-39-0
Name:	9-Azabicyclo[3.3.1]nonan-3-one
Article Data:	1

Formula:	C₈H₁₃NO
Molecular Weight:	139.197
Synonyms:	Norpseudopelletierine(6CI);NPPN;Norgranatan-3-one;
Density:	1.044 g/cm³
Melting Point:	98-99 °C(Solv: ligroine (8032-32-4))
Boiling Point:	240.6 °C at 760mmHg
Flash Point:	108.2 °C
PSA:	29.10000
LogP:	1.18880

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Specification

This product is an organic compound with the formula C₈H₁₃NO. The systematic name of this chemical is 9-Azabicyclo[3.3.1]nonan-3-one. With the CAS registry number 4390-39-0, it is also named as Norgranatan-3-one. In addition, the molecular weight is 139.19.

Physical properties of 9-Azabicyclo[3.3.1]nonan-3-one are: (1)ACD/LogP: 0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.78; (4)ACD/LogD (pH 7.4): -1.65; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 20.31 Å²; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 38.42 cm³; (15)Molar Volume: 133.2 cm³; (16)Polarizability: 15.23×10^-24cm³; (17)Surface Tension: 33.5 dyne/cm; (18)Density: 1.044 g/cm³; (19)Flash Point: 108.2 °C; (20)Enthalpy of Vaporization: 47.76 kJ/mol; (21)Boiling Point: 240.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0375 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CC2CC(=O)CC(C1)N2
(2)InChI: InChI=1S/C8H13NO/c10-8-4-6-2-1-3-7(5-8)9-6/h6-7,9H,1-5H2
(3)InChIKey: JIYPUEZSSJAXBO-UHFFFAOYSA-N