CAS No.61-76-7,Phenylephrine hydrochloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	61-76-7
Name:	Phenylephrine hydrochloride
Article Data:	13

Formula:	C₉H₁₄ClNO₂
Molecular Weight:	203.669
Synonyms:	L(-)-Phenylephrine hydrochloride;(R)-(-)-1-(3-Hydroxyphenyl)-2-methylaminoethanol hydrochloride;3-Hydroxy-alpha-(methylaminomethyl)benzyl alcohol;
EINECS:	200-517-3
Melting Point:	143-145 °C(lit.)
Boiling Point:	341.1 °C at 760 mmHg
Flash Point:	163.4 °C
Solubility:	>=10 g/100 mL at 21 ºC
Appearance:	white to almost white crystalline powder
Hazard Symbols:	Xn
Risk Codes:	22-36/37/38
Safety:	26-36-37/39
Transport Information:	UN 3249
PSA:	52.49000
LogP:	1.83790

Synthetic route

: 74-89-5
methylamine

: 603983-68-2
3-((R)-1-Hydroxy-2-iodo-ethyl)-phenol

: 61-76-7
phenylephrine hydrochloride

Conditions

Conditions	Yield
Stage #1: methylamine; 3-((R)-1-Hydroxy-2-iodo-ethyl)-phenol In tetrahydrofuran; water at 20℃; for 3h; Stage #2: With hydrogenchloride at 20℃;	90%

: C13H21NO4

: 61-76-7
phenylephrine hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In methanol for 1h; Reflux;	90%

: 94240-17-2
3-Hydroxyphenyl-ω-methylaminoacetophenone hydrochloride

: 61-76-7
phenylephrine hydrochloride

Conditions

Conditions	Yield
With hydrogen; [Rh(cod)(R-Binapine)]BF4 In methanol at 65℃; under 21752.2 - 24752.5 Torr; for 18.25h; Product distribution / selectivity;	85%

: 59-42-7
Phenylephrin

: 61-76-7
phenylephrine hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In isopropyl alcohol at 55 - 65℃; for 0.5h; Product distribution / selectivity;	84.5%
With hydrogenchloride In water; isopropyl alcohol pH=7 - 8; enantioselective reaction;	3.35 g

: (1R)-2-bromo-1-(3-hydroxylphenyl)ethanol

: 74-89-5
methylamine

: 61-76-7
phenylephrine hydrochloride

Conditions

Conditions	Yield
Stage #1: (1R)-2-bromo-1-(3-hydroxylphenyl)ethanol; methylamine In methanol for 6h; Inert atmosphere; Stage #2: With hydrogenchloride In methanol for 0.5h; Inert atmosphere;	74.8%

: 122709-71-1
(R)-2-(Benzyl-methyl-amino)-1-(3-benzyloxy-phenyl)-ethanol; hydrochloride

: 61-76-7
phenylephrine hydrochloride

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal at 3℃; under 7600 Torr; for 3h; Yield given;
With hydrogen; palladium on activated charcoal In ethanol at 50℃; under 7600 Torr; for 3h; Yield given;

: 96013-95-5
3-(tert-butyl-dimethyl-sylanyloxy)benzaldehyde

: 61-76-7
phenylephrine hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1.1: 90 percent / tetrahydrofuran / 6 h / 20 °C 2.1: 97 percent / (DHQD)2PHAL; K3Fe(CH)6; K2CO3 / OsO4 / 2-methyl-propan-2-ol; H2O / 24 h / 0 °C 3.1: 98 percent / dibutyltin oxide; NEt3 / CH2Cl2 / 0.75 h / 20 °C 4.1: 90 percent / AcOH / H2O; tetrahydrofuran / 10 h / 60 °C 5.1: 98 percent / NaI / acetone / 6 h / Heating 6.1: H2O; tetrahydrofuran / 3 h / 20 °C 6.2: 90 percent / methanolic HCl / 20 °C View Scheme

Yield

Multi-step reaction with 6 steps
1.1: 90 percent / tetrahydrofuran / 6 h / 20 °C
2.1: 97 percent / (DHQD)2PHAL; K3Fe(CH)6; K2CO3 / OsO4 / 2-methyl-propan-2-ol; H2O / 24 h / 0 °C
3.1: 98 percent / dibutyltin oxide; NEt3 / CH2Cl2 / 0.75 h / 20 °C
4.1: 90 percent / AcOH / H2O; tetrahydrofuran / 10 h / 60 °C
5.1: 98 percent / NaI / acetone / 6 h / Heating
6.1: H2O; tetrahydrofuran / 3 h / 20 °C
6.2: 90 percent / methanolic HCl / 20 °C
View Scheme

: 100-83-4
meta-hydroxybenzaldehyde

: 61-76-7
phenylephrine hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1.1: 90 percent / imidazole / CH2Cl2 / 5 h / 0 - 20 °C 2.1: 90 percent / tetrahydrofuran / 6 h / 20 °C 3.1: 97 percent / (DHQD)2PHAL; K3Fe(CH)6; K2CO3 / OsO4 / 2-methyl-propan-2-ol; H2O / 24 h / 0 °C 4.1: 98 percent / dibutyltin oxide; NEt3 / CH2Cl2 / 0.75 h / 20 °C 5.1: 90 percent / AcOH / H2O; tetrahydrofuran / 10 h / 60 °C 6.1: 98 percent / NaI / acetone / 6 h / Heating 7.1: H2O; tetrahydrofuran / 3 h / 20 °C 7.2: 90 percent / methanolic HCl / 20 °C View Scheme
Multi-step reaction with 5 steps 1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 3 h / 0 °C 2.1: sodium hydride / dimethyl sulfoxide; mineral oil / 0.25 h / 0 °C 2.2: 0.5 h / 20 °C 3.1: (R,R)-Jacobsen catalyst / water / 61 h / 0 - 20 °C / Resolution of racemate 4.1: methanol / 2 h / 20 °C 5.1: hydrogenchloride / methanol / 1 h / Reflux View Scheme

Yield

Multi-step reaction with 7 steps
1.1: 90 percent / imidazole / CH2Cl2 / 5 h / 0 - 20 °C
2.1: 90 percent / tetrahydrofuran / 6 h / 20 °C
3.1: 97 percent / (DHQD)2PHAL; K3Fe(CH)6; K2CO3 / OsO4 / 2-methyl-propan-2-ol; H2O / 24 h / 0 °C
4.1: 98 percent / dibutyltin oxide; NEt3 / CH2Cl2 / 0.75 h / 20 °C
5.1: 90 percent / AcOH / H2O; tetrahydrofuran / 10 h / 60 °C
6.1: 98 percent / NaI / acetone / 6 h / Heating
7.1: H2O; tetrahydrofuran / 3 h / 20 °C
7.2: 90 percent / methanolic HCl / 20 °C
View Scheme

Multi-step reaction with 5 steps
1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 3 h / 0 °C
2.1: sodium hydride / dimethyl sulfoxide; mineral oil / 0.25 h / 0 °C
2.2: 0.5 h / 20 °C
3.1: (R,R)-Jacobsen catalyst / water / 61 h / 0 - 20 °C / Resolution of racemate
4.1: methanol / 2 h / 20 °C
5.1: hydrogenchloride / methanol / 1 h / Reflux
View Scheme

: 149274-04-4
tert-butyldimethyl-(3-vinylphenoxy)silane

: 61-76-7
phenylephrine hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: 97 percent / (DHQD)2PHAL; K3Fe(CH)6; K2CO3 / OsO4 / 2-methyl-propan-2-ol; H2O / 24 h / 0 °C 2.1: 98 percent / dibutyltin oxide; NEt3 / CH2Cl2 / 0.75 h / 20 °C 3.1: 90 percent / AcOH / H2O; tetrahydrofuran / 10 h / 60 °C 4.1: 98 percent / NaI / acetone / 6 h / Heating 5.1: H2O; tetrahydrofuran / 3 h / 20 °C 5.2: 90 percent / methanolic HCl / 20 °C View Scheme

Yield

Multi-step reaction with 5 steps
1.1: 97 percent / (DHQD)2PHAL; K3Fe(CH)6; K2CO3 / OsO4 / 2-methyl-propan-2-ol; H2O / 24 h / 0 °C
2.1: 98 percent / dibutyltin oxide; NEt3 / CH2Cl2 / 0.75 h / 20 °C
3.1: 90 percent / AcOH / H2O; tetrahydrofuran / 10 h / 60 °C
4.1: 98 percent / NaI / acetone / 6 h / Heating
5.1: H2O; tetrahydrofuran / 3 h / 20 °C
5.2: 90 percent / methanolic HCl / 20 °C
View Scheme

: 603983-65-9
1-[3-(tert-butyl-dimethyl-silanyloxy)-phenyl]-ethane-1,2-diol

: 61-76-7
phenylephrine hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: 98 percent / dibutyltin oxide; NEt3 / CH2Cl2 / 0.75 h / 20 °C 2.1: 90 percent / AcOH / H2O; tetrahydrofuran / 10 h / 60 °C 3.1: 98 percent / NaI / acetone / 6 h / Heating 4.1: H2O; tetrahydrofuran / 3 h / 20 °C 4.2: 90 percent / methanolic HCl / 20 °C View Scheme

Raw Materials

74-89-5

59-42-7

154-86-9

Downstream Products

154-86-9

110193-49-2

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

This chemical is called Phenylephrine hydrochloride, and its systematic name is Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, hydrochloride (1:1), (alphaR)-. With the CAS registry number of 61-76-7, its classification codes are Adrenergic [ophthalmic]; Diagnostic aid [radiopaque medium, cholecystographic]; Drug / Therapeutic Agent; Human Data; Mutation data; Reproductive Effect; Tumor data. Additionally, this chemical is soluble in water and ethanol, insoluble in chloroform and ethyl ether.

Other characteristics of the Phenylephrine hydrochloride can be summarised as followings: (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)Polar Surface Area: 18.46 Å²; (13)Flash Point: 163.4 °C; (14)Enthalpy of Vaporization: 61.71 kJ/mol; (15)Boiling Point: 341.1 °C at 760 mmHg; (16)Vapour Pressure: 3.18E-05 mmHg at 25°C.

Uses of this chemical: The Phenylephrine hydrochloride is an alpha-adrenergic agonist served as a mydriatic, nasal decongestant, and cardiotonic agent. It's used as drenergic drugs, having contraction effect on blood vessels of local body. It's also used for swelling and inflammation of nasal congestion, Extending anesthesia time.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: [Cl-].O[C@H](c1cc(O)ccc1)C[NH2+]C
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/t9-;/m0./s1
3.InChIKey:OCYSGIYOVXAGKQ-FVGYRXGTBL

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	intraperitoneal	16mg/kg (16mg/kg)		International Journal of Neuropharmacology. Vol. 4, Pg. 219, 1965.
man	TDLo	ocular	120mg/kg (120mg/kg)	BRAIN AND COVERINGS: "CHANGES IN CIRCULATION (HEMORRHAGE, THROMBOSIS, ETC.)" BEHAVIORAL: MUSCLE WEAKNESS	Southern Medical Journal. Vol. 86, Pg. 1064, 1993.
mouse	LD50	intraperitoneal	89mg/kg (89mg/kg)		Toxicology and Applied Pharmacology. Vol. 28, Pg. 227, 1974.
mouse	LD50	intravenous	1120ug/kg (1.12mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: DYSPNEA	European Journal of Pharmacology. Vol. 9, Pg. 289, 1970.
mouse	LD50	oral	120mg/kg (120mg/kg)		International Journal of Neuropharmacology. Vol. 4, Pg. 219, 1965.
mouse	LD50	subcutaneous	22mg/kg (22mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 284, 1946.
rabbit	LD50	intramuscular	7200ug/kg (7.2mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 284, 1946.
rabbit	LD50	intravenous	500ug/kg (0.5mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 284, 1946.
rabbit	LD50	subcutaneous	22mg/kg (22mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 284, 1946.
rat	LD50	intraperitoneal	17mg/kg (17mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 284, 1946.
rat	LD50	intravenous	440ug/kg (0.44mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Journal of Pharmacology and Experimental Therapeutics. Vol. 113, Pg. 341, 1955.
rat	LD50	oral	350mg/kg (350mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 180, Pg. 155, 1969.
rat	LD50	subcutaneous	27mg/kg (27mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 284, 1946.