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| CAS No.: | 62-31-7 |
|---|---|
| Name: | 3-Hydroxytyramine hydrochloride |
| Molecular Structure: | |
|
|
|
| Formula: | C8H12ClNO2 |
| Molecular Weight: | 189.642 |
| Synonyms: | 1,2-Benzenediol,4-(2-aminoethyl)-, hydrochloride (9CI);Pyrocatechol, 4-(2-aminoethyl)-,hydrochloride (8CI);2-(3,4-Dihydroxyphenyl)ethylamine hydrochloride;3,4-Dihydroxy-b-phenethylaminehydrochloride;3,4-Dihydroxyphenethylamine hydrochloride;4-(2-Aminoethyl)-1,2-benzenediol hydrochloride;ASL 279;Cardiosteril;Dopamine chloride;Dopamine hydrochloride;Dopastat;Revivan;Tensamin;m-Hydroxytyramine hydrochloride;b-(3,4-Dihydroxyphenyl)ethylaminehydrochloride; |
| EINECS: | 200-527-8 |
| Density: | 1.4 g/cm3 |
| Melting Point: | 248-250 °C(lit.) |
| Boiling Point: | 337.7 °C at 760 mmHg |
| Flash Point: | 158 °C |
| Solubility: | Soluble in water |
| Appearance: | off-white crystals |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 66.48000 |
| LogP: | 2.10130 |
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- 37034-31-4
N-(tert-butoxycarbonyl)dopamine
- 62-31-7
dopamine hydrochloride
| Conditions | Yield |
|---|---|
| With methanol; chloro-trimethyl-silane for 3h; Reflux; | 100% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; hydrogen; palladium on activated charcoal In ethanol under 760 Torr; for 24h; Ambient temperature; | 99% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; acetic acid In water at 160℃; for 6h; Inert atmosphere; | 98.6% |
| With hydrogenchloride; water at 100℃; for 144h; | 76% |
| With hydrogenchloride; sodium hypophosphite; ion-exchanger Dowex 50 X2-200; hydrogen bromide; isobutyric Acid for 2h; Heating; | |
| Multi-step reaction with 3 steps 1: hydrogen bromide / ethanol / 0.5 h / 50 °C 2: hydrogen bromide / 5 h / 110 - 115 °C / Inert atmosphere 3: hydrogenchloride / isopropyl alcohol / 1 h / 80 °C / Inert atmosphere; Reflux View Scheme |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water; isopropyl alcohol at 70 - 80℃; Inert atmosphere; | 93% |
| With hydrogenchloride In isopropyl alcohol at 80℃; for 1h; Solvent; Inert atmosphere; Reflux; | 90.6% |
| Conditions | Yield |
|---|---|
| Stage #1: 3-Methoxytyramine hydrochloride With hydrogen bromide for 6h; Reflux; Stage #2: With hydrogenchloride In water | 69.81% |
| Conditions | Yield |
|---|---|
| at 28℃; Equilibrium constant; Thermodynamic data; association enthalpy: ΔH0 (kcal mol-1) = -3.2 (pH=1); |
| Conditions | Yield |
|---|---|
| at 37℃; pharmacokinetic; concentrations of products in plasma after oral administration of title compound to dogs; |
| Conditions | Yield |
|---|---|
| In d(4)-methanol; water-d2 Equilibrium constant; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: diborane / tetrahydrofuran / 16 h / 55 °C / Inert atmosphere 1.2: 0 - 20 °C 2.1: hydrogenchloride; water / 144 h / 100 °C View Scheme |
- 62-31-7
dopamine hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: C23H35NO8 With trifluoroacetic acid In dichloromethane Stage #2: With hydrogenchloride In methanol; diethyl ether regioselective reaction; |
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Chemistry
Molecular Structure of 3-Hydroxytyramine hydrochloride (CAS NO.62-31-7):
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IUPAC Name: 4-(2-aminoethyl)benzene-1,2-diol hydrochloride
Empirical Formula: C8H12ClNO2
Molecular Weight: 189.6394
H bond acceptors: 3
H bond donors: 4
Freely Rotating Bonds: 5
Polar Surface Area: 21.7Å2
Flash Point: 158 °C
Enthalpy of Vaporization: 60.4 kJ/mol
Boiling Point: 337.7 °C at 760 mmHg
Vapour Pressure: 5.27E-05 mmHg at 25°C
Melting point: 248-250 °C(lit.)
Solubility alcohol: 20 mg/mL
Water Solubility: soluble
Sensitive: Air & Light Sensitive
Merck: 14,3421
BRN: 3656720
EINECS: 200-527-8
Product Categories: Anilines, Aromatic Amines and Nitro Compounds; Dopamine receptor
Stability: Stable. Incompatible with strong oxidizing agents. Combustible.
InChI
InChI=1/C8H11NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H
Smiles
c1(cc(c(O)cc1)O)CCN.Cl
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | intravenous | 79mg/kg (79mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE BEHAVIORAL: ATAXIA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Arzneimittel-Forschung. Drug Research. Vol. 28, Pg. 2208, 1978. |
| man | TDLo | intravenous | 1429ug/kg (1.429mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE | Critical Care Medicine. Vol. 9, Pg. 658, 1981. |
| mouse | LD50 | intraperitoneal | 914mg/kg (914mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Kiso to Rinsho. Clinical Report. Vol. 8, Pg. 2311, 1974. |
| mouse | LD50 | intravenous | 156mg/kg (156mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Kiso to Rinsho. Clinical Report. Vol. 8, Pg. 2311, 1974. |
| mouse | LD50 | oral | 4361mg/kg (4361mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Kiso to Rinsho. Clinical Report. Vol. 8, Pg. 2311, 1974. |
| mouse | LD50 | subcutaneous | 1366mg/kg (1366mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Kiso to Rinsho. Clinical Report. Vol. 8, Pg. 2311, 1974. |
| rabbit | LD50 | intravenous | 90mg/kg (90mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Kiso to Rinsho. Clinical Report. Vol. 8, Pg. 2311, 1974. |
| rat | LD50 | intraperitoneal | 597mg/kg (597mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Kiso to Rinsho. Clinical Report. Vol. 8, Pg. 2311, 1974. |
| rat | LD50 | intravenous | 4800ug/kg (4.8mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Kiso to Rinsho. Clinical Report. Vol. 8, Pg. 2311, 1974. |
| rat | LD50 | oral | 2859mg/kg (2859mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Kiso to Rinsho. Clinical Report. Vol. 8, Pg. 2311, 1974. |
| rat | LD50 | subcutaneous | 647mg/kg (647mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Kiso to Rinsho. Clinical Report. Vol. 8, Pg. 2311, 1974. |
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 2
RTECS: UX1092000
F: 8-10-23
Hazard Note: Irritant
HS Code: 29222900
Specification
3-Hydroxytyramine hydrochloride , with CAS number of 62-31-7, can be called .beta.-(3,4-Dihydroxyphenyl)ethylamine hydrochloride ; 1,2-Benzenediol, 4- (2-aminoethyl)-, hydrochloride ; 1,2-benzenediol, 4-(2-aminoethyl)-, hydrochloride (1:1) ; 4-(2-aminoéthyl)benzène-1,2-diol chlorhydrate ; 4-(2-aminoethyl)-Pyrocatechol hydrochloride . It is an off-white crystal.