Name: 5-Azaadamantan-2-one
SKU: 42949-24-6

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Basic Information

Molecular Structure:
CAS No.:	42949-24-6
Name:	5-Azaadamantan-2-one
Article Data:	3

Formula:	C₉H₁₃NO
Molecular Weight:	151.208
Synonyms:	1-Aza-4-oxoadamantane;1-Azaadamantan-4-one;5-Azaadamantan-2-one;
Density:	1.193 g/cm³
Boiling Point:	264.6 °C at 760 mmHg
Flash Point:	106.22 °C
PSA:	20.31000
LogP:	0.46500

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Specification

The systematic name of 5-Azaadamantan-2-one is 1-Azatricyclo[3.3.1.13,7]decan-4-one. With the CAS registry number 42949-24-6, it is also named as 1-Aza-4-oxoadamantane. In addition, its molecular formula is C₉H₁₃NO and its molecular weight is 151.21.

The other characteristics of 5-Azaadamantan-2-one can be summarized as: (1)ACD/LogP: 1.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.844; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.792; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 34.314; (8)H bond acceptors: 2; (9)H bond donors: 0; (10)Freely Rotating Bonds: 0; (11)Polar Surface Area: 20.31 Å²; (12)Index of Refraction: 1.569; (13)Molar Refractivity: 41.518 cm³; (14)Molar Volume: 126.718 cm³; (15)Polarizability: 16.459×10^-24cm³; (16)Surface Tension: 44.517 dyne/cm; (17)Density: 1.193 g/cm³; (18)Flash Point: 106.22 °C; (19)Enthalpy of Vaporization: 50.248 kJ/mol; (20)Boiling Point: 264.591 °C at 760 mmHg; (21)Vapour Pressure: 0.01 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:C1C2CC3CN(C2)CC1C3=O
(2)InChI:InChI=1/C9H13NO/c11-9-7-1-6-2-8(9)5-10(3-6)4-7/h6-8H,1-5H2
(3)InChIKey:XGZKYPXTXBKQTM-UHFFFAOYAZ
(4)Std. InChI:InChI=1S/C9H13NO/c11-9-7-1-6-2-8(9)5-10(3-6)4-7/h6-8H,1-5H2
(5)Std. InChIKey:XGZKYPXTXBKQTM-UHFFFAOYSA-N