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| CAS No.: | 78613-35-1 |
|---|---|
| Name: | Amorolfine |
| Molecular Structure: | |
|
|
|
| Formula: | C21H35NO |
| Molecular Weight: | 317.515 |
| Synonyms: | Morpholine,4-[3-[4-(1,1-dimethylpropyl)phenyl]-2-methylpropyl]-2,6-dimethyl-, cis-;Loceryl;Ro 14-4767;Ro 14-4767/000;(+/-)-cis-2,6-Dimethyl-4-[2-methyl-3-(p-tert-pentylphenyl)propyl]morpholine; |
| Density: | 0.925 g/cm3 |
| Melting Point: | 134oC |
| Boiling Point: | 407.077 °C at 760 mmHg |
| Flash Point: | 119.612 °C |
| Appearance: | white to off-white crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 12.47000 |
| LogP: | 4.59990 |
- 81281-59-67-Benzylideneaminotheophylline
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- 885590-99-82,3-DIFLUORO-4-IODOBENZALDEHYDE
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 78613-35-1
amorolfine
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 30℃; Reagent/catalyst; Inert atmosphere; | 93% |
- 75-85-4
tert-Amyl alcohol
- 922734-43-8
(2R,6S)-2,6-dimethyl-4-(2-methyl-3-phenylpropyl)morpholine hydrochloride
- 78613-35-1
amorolfine
| Conditions | Yield |
|---|---|
| Stage #1: (2R,6S)-2,6-dimethyl-4-(2-methyl-3-phenylpropyl)morpholine hydrochloride With sulfuric acid In dichloromethane at -10℃; for 0.166667h; Stage #2: tert-Amyl alcohol In dichloromethane at -10 - 20℃; | 91.64% |
| sulfuric acid In dichloromethane at -5℃; for 1h; Friedel Crafts Alkylation; |
- 78613-35-1
amorolfine
| Conditions | Yield |
|---|---|
| With sodium hydroxide In dichloromethane; water pH=13; Product distribution / selectivity; | 90% |
| Conditions | Yield |
|---|---|
| With triethylamine In toluene at 25℃; for 8h; Solvent; Reagent/catalyst; | 87% |
- 594-36-5
2-methyl-2-butylchloride
- 78613-35-1
amorolfine
| Conditions | Yield |
|---|---|
| Stage #1: (2R,6S)-2,6-dimethyl-4-(2-methyl-3-phenylpropyl)morpholine hydrochloride With iron(III) chloride In dichloromethane Stage #2: 2-methyl-2-butylchloride In dichloromethane at -20 - 20℃; Stage #3: With sodium hydroxide; water Product distribution / selectivity; more than 3 stages; | 8% |
| Multi-step reaction with 4 steps 1.1: iron(III) chloride / dichloromethane / 0 - 5 °C 2.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dimethyl sulfoxide / 1 h / 25 - 30 °C 2.2: 25 - 30 °C 3.1: palladium on activated charcoal; hydrogen / ethanol / 35 - 40 °C 4.1: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 30 °C / Inert atmosphere View Scheme |
- 594-36-5
2-methyl-2-butylchloride
A
- 78613-35-1
amorolfine
B
- 67564-91-4
cis-4-<3-(4-tert-butylphenyl)-2-methylpropyl>-2,6-dimethylmorpholine
| Conditions | Yield |
|---|---|
| Stage #1: (2R,6S)-2,6-dimethyl-4-(2-methyl-3-phenylpropyl)morpholine hydrochloride With iron(III) chloride In dichloromethane Stage #2: 2-methyl-2-butylchloride In dichloromethane at -52 - -20℃; Stage #3: With sodium hydroxide; water Product distribution / selectivity; more than 3 stages; | A n/a B 0.14% |
- 922734-43-8
(2R,6S)-2,6-dimethyl-4-(2-methyl-3-phenylpropyl)morpholine hydrochloride
- 594-36-5
2-methyl-2-butylchloride
- 78613-35-1
amorolfine
| Conditions | Yield |
|---|---|
| Stage #1: (2R,6S)-2,6-dimethyl-4-(2-methyl-3-phenylpropyl)morpholine hydrochloride; Friedel-Craft catalyst In dichloromethane at -20℃; Stage #2: 2-methyl-2-butylchloride In dichloromethane Reactivity (does not react); Friedel Crafts Alkylation; | |
| Stage #1: (2R,6S)-2,6-dimethyl-4-(2-methyl-3-phenylpropyl)morpholine hydrochloride; Friedel-Craft catalyst In dichloromethane at 0 - 30℃; Stage #2: 2-methyl-2-butylchloride In dichloromethane Product distribution / selectivity; Friedel Crafts Alkylation; | |
| Stage #1: (2R,6S)-2,6-dimethyl-4-(2-methyl-3-phenylpropyl)morpholine hydrochloride; Friedel-Craft catalyst In dichloromethane at 20 - 30℃; Stage #2: 2-methyl-2-butylchloride In dichloromethane at -50℃; for 2.5h; Friedel Crafts Alkylation; Stage #3: With hydrogenchloride; sodium hydroxide Product distribution / selectivity; more than 3 stages; | |
| Stage #1: (2R,6S)-2,6-dimethyl-4-(2-methyl-3-phenylpropyl)morpholine hydrochloride; iron(III) chloride In dichloromethane at 33℃; for 0.166667h; Friedel Crafts Alkylation; Stage #2: 2-methyl-2-butylchloride In dichloromethane at -20℃; for 2.5h; Product distribution / selectivity; |
- 922734-43-8
(2R,6S)-2,6-dimethyl-4-(2-methyl-3-phenylpropyl)morpholine hydrochloride
- 594-36-5
2-methyl-2-butylchloride
A
- 78613-35-1
amorolfine
B
- 67564-91-4
cis-4-<3-(4-tert-butylphenyl)-2-methylpropyl>-2,6-dimethylmorpholine
| Conditions | Yield |
|---|---|
| Stage #1: (2R,6S)-2,6-dimethyl-4-(2-methyl-3-phenylpropyl)morpholine hydrochloride; Friedel-Craft catalyst In dichloromethane Stage #2: 2-methyl-2-butylchloride In dichloromethane at -52 - -20℃; Product distribution / selectivity; Friedel Crafts Alkylation; |
- 1895-97-2
2-methyl-3-phenylacrylic acid
- 78613-35-1
amorolfine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 0.5 h / 25 °C 1.2: 25 °C 2.1: magnesium / methanol / 60 - 70 °C 3.1: lithium aluminium tetrahydride / tetrahydrofuran / 35 °C 3.2: pH 3 - 4 4.1: sulfuric acid / dichloromethane / 0.17 h / -10 °C 4.2: -10 - 20 °C View Scheme |
- 141-91-3, 6485-45-6, 6485-55-8
cis-2,6-dimethylmorpholine
- 78613-35-1
amorolfine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 0.5 h / 25 °C 1.2: 25 °C 2.1: magnesium / methanol / 60 - 70 °C 3.1: lithium aluminium tetrahydride / tetrahydrofuran / 35 °C 3.2: pH 3 - 4 4.1: sulfuric acid / dichloromethane / 0.17 h / -10 °C 4.2: -10 - 20 °C View Scheme |
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Specification
The Amorolfine, with the CAS registry number 78613-35-1, is also known as (+/-)-cis-2,6-Dimethyl-4-[2-methyl-3-(p-tert-pentylphenyl)propyl]morpholine. This chemical's molecular formula is C21H35NO and molecular weight is 317.51. What's more, its systematic name is (2R,6S)-2,6-Dimethyl-4-{2-methyl-3-[4-(2-methyl-2-butanyl)phenyl]propyl}morpholine. Its classification code is Antimycotic. This chemical is a morpholine antifungal drug that inhibits D14 reductase and D7-D8 isomerase, which depletes ergosterol and causes ignosterol to accumulate in the fungal cytoplasmic cell membranes.
Physical properties of Amorolfine are: (1)ACD/LogP: 5.636; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.82; (4)ACD/LogD (pH 7.4): 5.37; (5)ACD/BCF (pH 5.5): 172.03; (6)ACD/BCF (pH 7.4): 6085.90; (7)ACD/KOC (pH 5.5): 421.85; (8)ACD/KOC (pH 7.4): 14923.66; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 99.093 cm3; (15)Molar Volume: 343.401 cm3; (16)Polarizability: 39.284×10-24cm3; (17)Surface Tension: 30.99 dyne/cm; (18)Density: 0.925 g/cm3; (19)Flash Point: 119.612 °C; (20)Enthalpy of Vaporization: 65.89 kJ/mol; (21)Boiling Point: 407.077 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: O2[C@@H](CN(CC(C)Cc1ccc(cc1)C(C)(C)CC)C[C@@H]2C)C
(2)Std. InChI: InChI=1S/C21H35NO/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/t16?,17-,18+
(3)Std. InChIKey: MQHLMHIZUIDKOO-AYHJJNSGSA-N