-
Name
2-azabicyclo[2.2.2]octan-3-one
- EINECS
- CAS No. 3306-69-2
- Article Data15
- CAS DataBase
- Density 1.083 g/cm3
- Solubility
- Melting Point 200-202℃ (benzene hexane )
- Formula C7H11NO
- Boiling Point 297.4 °C at 760 mmHg
- Molecular Weight 125.17
- Flash Point 167.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-Isoquinuclidone;4-Aminocyclohexanecarboxylic acid lactam;Isonortropinone;2-Azabicyclo[2.2.2]octan-3-one;2-Azabicyclo[2.2.2]octan-3-one;4-aminolactam;7-azabicyclo[2.2.2]octan-8-one;
- PSA 29.10000
- LogP 1.00380
Cyclohexanecarboxylic acid, 4-amino-, lactam Specification
The Cyclohexanecarboxylic acid, 4-amino-, lactam, with the CAS registry number 3306-69-2, is also known as 3-Isoquinuclidone and 4-Aminocyclohexanecarboxylic acid lactam. This chemical's molecular formula is C7H11NO and molecular weight is 125.1683. What's more, both its IUPAC name and systematic name are the same which is called 3-Azabicyclo[2.2.2]octan-2-one.
Physical properties about Cyclohexanecarboxylic acid, 4-amino-, lactam are: (1) ACD/LogP: -0.47; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.47; (4) ACD/LogD (pH 7.4): -0.47; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 13.22; (8) ACD/KOC (pH 7.4): 13.22; (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: 1.497; (14) Molar Refractivity: 33.81 cm3; (15) Molar Volume: 115.4 cm3; (16) Polarizability: 13.4×10-24 cm3; (17) Surface Tension: 34.8 dyne/cm; (18) Density: 1.083 g/cm3; (19) Flash Point: 167.8 °C; (20) Enthalpy of Vaporization: 53.73 kJ/mol; (21) Boiling Point: 297.4 °C at 760 mmHg; (22) Vapour Pressure: 0.00135 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1NC2CCC1CC2
(2) InChI: InChI=1/C7H11NO/c9-7-5-1-3-6(8-7)4-2-5/h5-6H,1-4H2,(H,8,9)
(3) InChIKey: CZVSOFLNEUYJRJ-UHFFFAOYAX
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