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| CAS No.: | 78613-38-4 |
|---|---|
| Name: | Amorolfine hydrochloride |
| Molecular Structure: | |
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|
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| Formula: | C21H35NO.HCl |
| Molecular Weight: | 353.98 |
| Synonyms: | Morpholine,4-[3-[4-(1,1-dimethylpropyl)phenyl]-2-methylpropyl]-2,6-dimethyl-,hydrochloride, (2R,6S)-rel- (9CI);Morpholine,4-[3-[4-(1,1-dimethylpropyl)phenyl]-2-methylpropyl]-2,6-dimethyl-,hydrochloride, cis-;Ro 14-4767/002; |
| EINECS: | 689-236-9 |
| Density: | 1.234 |
| Boiling Point: | 407.1 °C at 760 mmHg |
| Flash Point: | 119.6 °C |
| Solubility: | soluble in alcohol and slightly soluble in water |
| Appearance: | white powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 12.47000 |
| LogP: | 5.40190 |
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Specification
The IUPAC name of Morpholine,4-[3-[4-(1,1-dimethylpropyl)phenyl]-2-methylpropyl]-2,6-dimethyl-,hydrochloride (1:1), (2R,6S)-rel-is (2S,6R)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine hydrochloride. With the CAS registry number 78613-38-4, it is also named as Amorolfine hydrochloride. The product's categories are antifungal (topical); antifungals for research and experimental use; biochemistry. It is white powder which is soluble in alcohol and slightly soluble in water. In addition, this chemical is used as antifungal drug for the treatment of fungal infection.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 5.73; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.67; (4)ACD/LogD (pH 7.4): 5.32; (5)ACD/BCF (pH 5.5): 117.31; (6)ACD/BCF (pH 7.4): 5208.07; (7)ACD/KOC (pH 5.5): 274.96; (8)ACD/KOC (pH 7.4): 12206.53; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Enthalpy of Vaporization: 65.89 kJ/mol; (13)Vapour Pressure: 7.75E-07 mmHg at 25°C; (14)Rotatable Bond Count: 6; (15)Exact Mass: 353.248542; (16)MonoIsotopic Mass: 353.248542; (17)Topological Polar Surface Area: 12.5; (18)Heavy Atom Count: 24; (19)Complexity: 336; (20)Defined Atom StereoCenter Count: 2; (21)Undefined Atom StereoCenter Count: 1.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES: Cl.O2[C@@H](CN(CC(C)Cc1ccc(cc1)C(C)(C)CC)C[C@@H]2C)C;
2. InChI: InChI=1/C21H35NO.ClH/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22;/h8-11,16-18H,7,12-15H2,1-6H3;1H/t16?,17-,18+;.