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| CAS No.: | 50-60-2 |
|---|---|
| Name: | Phentolamine |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C17H19N3O |
| Molecular Weight: | 281.357 |
| Synonyms: | Phenol,m-[N-(2-imidazolin-2-ylmethyl)-p-toluidino]- (8CI);2-(N'-p-Tolyl-N'-m-hydroxyphenylaminomethyl)-2-imidazoline;2-(m-Hydroxy-N-p-tolylanilinomethyl)-2-imidazoline;2-[[N-(m-Hydroxyphenyl)-p-toluidino]methyl]-2-imidazoline;C 7337;C 7337 Ciba;Dibasin;Fentolamine;Phentolamine;Regitin;Regitine; |
| EINECS: | 200-053-1 |
| Density: | 1.185 g/cm3 |
| Melting Point: | 177 - 178oC |
| Boiling Point: | 550.984 °C at 760 mmHg |
| Flash Point: | 287.025 °C |
| Appearance: | white crystalline powder |
| PSA: | 47.86000 |
| LogP: | 2.60480 |
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- 50-60-2
phentolamine
| Conditions | Yield |
|---|---|
| With triethyl phosphite In toluene for 6h; Heating; | 49% |
| With 1,2-dichloro-benzene | |
| With 1,2-dichloro-benzene |
| Conditions | Yield |
|---|---|
| With carbon disulfide | |
| With hydrogen sulfide |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: zinc; ammonium chloride 2: triethyl phosphite / toluene / 0.75 h / 20 °C 3: triethyl phosphite / toluene / 6 h / Heating View Scheme |
| Conditions | Yield |
|---|---|
| In toluene Reflux; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: styrene; 10 wt% Pd(OH)2 on carbon / toluene / 24 h / 140 °C / 3750.38 Torr / Flow reactor 2: toluene / Reflux View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: hydrogen; palladium on activated charcoal / toluene / 140 °C / 1500.15 Torr / Flow reactor 2: styrene; 10 wt% Pd(OH)2 on carbon / toluene / 24 h / 140 °C / 3750.38 Torr / Flow reactor 3: toluene / Reflux View Scheme |
| Conditions | Yield |
|---|---|
| In ethanol pH=5 - 6; | 99% |
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Specification
The Phentolamine, with the CAS registry number 50-60-2, is also known as 2-[[N-(m-Hydroxyphenyl)-p-toluidino]methyl]-2-imidazoline. Its EINECS number is 200-053-1. This chemical's molecular formula is C17H19N3O and molecular weight is 281.36. What's more, its systematic name is 3-[(4,5-Dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol. Its classification codes are: (1)Adrenergic Agents; (2)Adrenergic alpha-antagonists; (3)Adrenergic Antagonists; (4)Antihypertensive agents; (5)Cardiovascular Agents; (6)Drug / Therapeutic Agent; (7)Neurotransmitter Agents; (8)Reproductive Effect. This chemical is a nonselective alpha-adrenergic antagonist. It is used in the treatment of hypertension and hypertensive emergencies, pheochromocytoma and frostbite, clonidine withdrawal syndrome, impotence, and peripheral vascular disease.
Physical properties of Phentolamine are: (1)ACD/LogP: 4.078; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 7.41; (6)ACD/BCF (pH 7.4): 8.34; (7)ACD/KOC (pH 5.5): 39.45; (8)ACD/KOC (pH 7.4): 44.39; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 47.86 Å2; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 83.976 cm3; (15)Molar Volume: 237.368 cm3; (16)Polarizability: 33.291×10-24cm3; (17)Surface Tension: 46.0 dyne/cm; (18)Density: 1.185 g/cm3; (19)Flash Point: 287.025 °C; (20)Enthalpy of Vaporization: 86.225 kJ/mol; (21)Boiling Point: 550.984 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Oc3cc(N(c1ccc(cc1)C)CC/2=N/CCN\2)ccc3
(2)Std. InChI: InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
(3)Std. InChIKey: MRBDMNSDAVCSSF-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA | Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 1727, 1971. |
| mouse | LD50 | intravenous | 35mg/kg (35mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 105, Pg. 317, 1956. | |
| mouse | LD50 | oral | 1gm/kg (1000mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 112, Pg. 319, 1957. | |
| rabbit | LD50 | intravenous | 28mg/kg (28mg/kg) | LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION LUNGS, THORAX, OR RESPIRATION: CYANOSIS LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 174, Pg. 243, 1968. |
| rabbit | LD50 | oral | 2gm/kg (2000mg/kg) | Compilation of LD50 Values of New Drugs. | |
| rabbit | LDLo | subcutaneous | 200mg/kg (200mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Schweizerische Medizinische Wochenschrift. Vol. 81, Pg. 352, 1951. |