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Cas Database |
| Name |
Casamine S |
EINECS | 221-133-2 |
| CAS No. | 3010-23-9 | Density | 0.95 g/cm3 |
| PSA | 41.62000 | LogP | 5.99450 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C22H45N3 | Boiling Point | 481.7 °C at 760 mmHg |
| Molecular Weight | 351.619 | Flash Point | 245.1 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
NSC 58436;Imidrol SC;Karbazolin;EOBI;Imidazoline 18NH;1(b-Aminoethyl)-2-heptadecyl-2-imidazoline;1-(2-Aminoethyl)-2-heptadecyl-2-imidazoline;2-Imidazoline,1-(2-aminoethyl)-2-heptadecyl- (6CI,7CI,8CI);1-(2-Aminoethyl)-2-heptadecylimidazoline;1-(b-Aminoethyl)-2-heptadecyl-D2-imidazoline;1-Aminoethyl-2-heptadecylimidazoline;4,5-Dihydro-2-heptadecyl-1H-imidazole-1-ethylamine;Casamine S; |
Article Data | 5 |
Casamine S Specification
The Casamine S, with the CAS registry number 3010-23-9, is also known as 2-Heptadecyl-3-aminoethylimidazoline. Its EINECS registry number is 221-133-2. This chemical's molecular formula is C22H45N3 and molecular weight is 351.6128. Its IUPAC name is called 2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanamine.
Physical properties of Casamine S: (1)ACD/LogP: 8.60; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.53; (4)ACD/LogD (pH 7.4): 5.4; (5)ACD/BCF (pH 5.5): 174.14; (6)ACD/BCF (pH 7.4): 1291.91; (7)ACD/KOC (pH 5.5): 97.99; (8)ACD/KOC (pH 7.4): 727.01; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 19; (12)Index of Refraction: 1.507; (13)Molar Refractivity: 110.13 cm3; (14)Molar Volume: 369.5 cm3; (15)Surface Tension: 35.5 dyne/cm; (16)Density: 0.95 g/cm3; (17)Flash Point: 245.1 °C; (18)Enthalpy of Vaporization: 74.65 kJ/mol; (19)Boiling Point: 481.7 °C at 760 mmHg; (20)Vapour Pressure: 1.94E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCCCCCCCC1=NCCN1CCN
(2)InChI: InChI=1S/C22H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-24-19-21-25(22)20-18-23/h2-21,23H2,1H3
(3)InChIKey: ZDESIKLNPAKKBA-UHFFFAOYSA-N
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