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CAS No.: | 154-86-9 |
---|---|
Name: | DL-Phenylephrine hydrochloride |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C9H14ClNO2 |
Molecular Weight: | 203.669 |
Synonyms: | 3-Hydroxy-a-[(methylamino)methyl]-, hydrochloride (9CI); |
EINECS: | 205-835-6 |
Melting Point: | 144°C |
Boiling Point: | 341.1 °C at 760 mmHg |
Flash Point: | 163.4 °C |
Risk Codes: | 22-36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 52.49000 |
LogP: | 1.83790 |
(-)-phenylephedrine hydrochloride
phenylephrine hydrochloride
Conditions | Yield |
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With hydrogenchloride at 30.1℃; Rate constant; |
phenylephrine hydrochloride
Conditions | Yield |
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With thionyl chloride In benzene | 62% |
Conditions | Yield |
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With triethylamine In tetrahydrofuran for 1h; |
phenylephrine hydrochloride
sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate
Conditions | Yield |
---|---|
In chloroform |
phenylephrine hydrochloride
{2-Hydroxy-2-[3-(quinolin-2-ylmethoxy)-phenyl]-ethyl}-carbamic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: triethylamine / tetrahydrofuran / 1 h 2: 11 percent / cesium carbonate / acetone / 48 h / Heating View Scheme |
phenylephrine hydrochloride
3-<2-(methylamino)ethyl>phenol hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 62 percent / SOCl2 / benzene 2: H2 / Pd-black / ethanol / 20 °C View Scheme |
(R)-2-(6-methoxy-2-naphthyl)propionic acid
phenylephrine hydrochloride
A
(S)-phenylephrine-(R)-naproxen
B
(R)-phenylephrine-(R)-naproxen
Conditions | Yield |
---|---|
Stage #1: phenylephrine hydrochloride With sodium hydroxide In methanol at 20℃; for 0.5h; Stage #2: (R)-2-(6-methoxy-2-naphthyl)propionic acid In methanol at 25 - 60℃; for 1.5h; Product distribution / selectivity; Resolution of racemate; |
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: sodium hydroxide / methanol / 0.5 h / 20 °C 1.2: 1.5 h / 25 - 60 °C / Resolution of racemate 2.1: hydrogenchloride / toluene; water / 0.5 h / 75 - 80 °C / pH < 2 2.2: 1 - 15 °C / pH ~ 9 3.1: hydrogenchloride / isopropyl alcohol / 0.5 h / 55 - 65 °C View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: sodium hydroxide / methanol / 0.5 h / 20 °C 1.2: 1.5 h / 25 - 60 °C / Resolution of racemate 2.1: sodium hydroxide / water 2.2: pH < 2 2.3: pH 9 View Scheme |
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The CAS registry number of DL-Phenylephrine hydrochloride is 154-86-9. This chemical is also named as 3-Hydroxy-a-[(methylamino)methyl]-, hydrochloride (9CI). Its EINECS registry number is 205-835-6. In addition, its molecular formula is C9H14ClNO2 and molecular weight is 203.67. Its systematic name is called 3-[1-hydroxy-2-(methylamino)ethyl]phenol hydrochloride (1:1).
Physical properties about DL-Phenylephrine hydrochloride are: (1)ACD/LogP: -0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.05; (4)ACD/LogD (pH 7.4): -1.92; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Flash Point: 163.4 °C; (13)Enthalpy of Vaporization: 61.71 kJ/mol; (14)Boiling Point: 341.1 °C at 760 mmHg.
Uses of DL-Phenylephrine hydrochloride: it can be used to produce C9H12ClNO*ClH. It will need reagent SOCl2 and solvent benzene. The yield is about 62 %.
When you are using this chemical, please be cautious about it as the following:
It is harmful 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. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.OC(c1cc(O)ccc1)CNC
(2)InChI: InChI=1/C9H13NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,9-12H,6H2,1H3;1H
(3)InChIKey: OCYSGIYOVXAGKQ-UHFFFAOYAF
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 420mg/kg (420mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 89, Pg. 382, 1947. | |
mouse | LDLo | unreported | 1gm/kg (1000mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 162, Pg. 46, 1931. |