Name: Octopamine
SKU: 104-14-3

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Basic Information

Molecular Structure:
CAS No.:	104-14-3
Name:	Octopamine

Formula:	C₈H₁₁NO₂
Molecular Weight:	153.181
Synonyms:	Benzylalcohol, a-(aminomethyl)-p-hydroxy-(6CI,8CI);(RS)-Octopamine;1-(p-Hydroxyphenyl)-2-aminoethanol;2-Amino-1-(4-hydroxyphenyl)ethanol;4-Hydroxyphenethanolamine;4-[2-Amino-1-hydroxyethyl]phenol;DL-Octopamine;Norsynephrine;Racemicoctopamine;p-Hydroxyphenylethanolamine;a-(Aminomethyl)-p-hydroxybenzylalcohol;
EINECS:	203-179-5
Density:	1.249 g/cm³
Melting Point:	157-158 °C
Boiling Point:	360.727 °C at 760 mmHg
Flash Point:	171.962 °C
Appearance:	White to off-white powder
Transport Information:	UN 3249 6.1/PG 2
PSA:	66.48000
LogP:	1.08460

Synthetic route

: C14H14N2O6S

: 104-14-3
octopamine

Conditions

Conditions	Yield
With potassium carbonate; thiophenol In N,N-dimethyl-formamide at 20℃; for 72h;	77%

: 121778-81-2
5-(4-methoxy-phenyl)-oxazolidin-2-one

: 104-14-3
octopamine

Conditions

Conditions	Yield
With N,N-dimethyl acetamide; boron tribromide In dichloromethane	63%

: 2-benzylamino-1-(4-hydroxy-phenyl)-ethanone; hydrochloride

: 104-14-3
octopamine

Conditions

Conditions	Yield
With palladium on activated charcoal; ethanol Hydrogenation;

: 645-36-3
2,2-diethoxy-ethanamine

: 108-95-2
phenol

: 104-14-3
octopamine

Conditions

Conditions	Yield
With hydrogenchloride at 100℃;

: 60-19-5
tyramine hydrochloride

: 104-14-3
octopamine

Conditions

Conditions	Yield
With N-Ethylmaleimide; acetate buffer; rat plasma; fumaric acid disodium salt; copper(II) sulfate; ascorbic acid; dopamine β-hydroxylase In water 1.) 37 deg C, pH=5.0, 5 min; 2.) 37 deg C, 45 min;
With N-Ethylmaleimide; acetate buffer; rat plasma; fumaric acid disodium salt; copper(II) sulfate; ascorbic acid; dopamine β-hydroxylase In water at 37℃; for 0.833333h; effect of cupric sulfate, catalase concentration and rat sample size;

: 2491-38-5
2-bromo-1-(4'-hydroxyphenyl)-1-ethanone

: 104-14-3
octopamine

Conditions

Conditions	Yield
(i) hexamethylenetetramine, (ii) aq. HCl, (iii) NaBH4; Multistep reaction;

: 7647-01-0
hydrogenchloride

: 645-36-3
2,2-diethoxy-ethanamine

: 108-95-2
phenol

: 104-14-3
octopamine

Conditions

Conditions	Yield
at 100℃;
at 100℃;

...Expand

hydrochloride of ω-amino-4-oxy-acetophenone: hydrochloride of ω-amino-4-oxy-acetophenone

: 104-14-3
octopamine

Conditions

Conditions	Yield
With palladium on activated charcoal; water; hydrogen
With ethanol; sodium

: 64-17-5
ethanol

: 77369-38-1
2-amino-1-(4-hydroxyphenyl)ethyl ketone

sodium: sodium

: 104-14-3
octopamine

...Expand

2-amino-1-<4-hydroxy-phenyl>-ethanone-(1)-hydrochloride: 2-amino-1-<4-hydroxy-phenyl>-ethanone-(1)-hydrochloride

: 104-14-3
octopamine

Conditions

Conditions	Yield
With water; palladium; palladium dichloride Hydrogenation;
With hydrogenchloride; platinized palladium Hydrogenation;
With hydrogenchloride; nickel Hydrogenation;

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Specification

The Benzenemethanol, a-(aminomethyl)-4-hydroxy-, with the CAS registry number 104-14-3, is also known as 1-(4-Hydroxyphenyl)-2-aminoethanol. It belongs to the classification code of Adrenergic Agents; Adrenergic Agonists; Adrenergic Alpha-agonists; Cardiovascular Agents; Drug / Therapeutic Agent; Neurotransmitter Agents; Vasoconstrictor Agents. Its EINECS registry number is 203-179-5. This chemical's molecular formula is C₈H₁₁NO₂ and molecular weight is 153.18. What's more, both its IUPAC name and systematic name are the same which is called 4-(2-Amino-1-hydroxyethyl)phenol. It should be stored in a cool, dry and well-ventilated place. This chemical is an endogenous biogenic amine that is closely related to norepinephrine, and has effects on the adrenergic and dopaminergic systems. It is also found naturally in numerous plants, including bitter orange.

Physical properties about Benzenemethanol, a-(aminomethyl)-4-hydroxy- are: (1)ACD/LogP: -0.593 ; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.61; (4)ACD/LogD (pH 7.4): -2.45; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 66.48 Å²; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 42.757 cm³; (15)Molar Volume: 122.612 cm³; (16)Polarizability: 16.95×10^-24cm³; (17)Surface Tension: 61.463 dyne/cm; (18)Density: 1.249 g/cm³; (19)Flash Point: 171.962 °C; (20)Enthalpy of Vaporization: 63.991 kJ/mol; (21)Boiling Point: 360.727 °C at 760 mmHg; (22) Vapour Pressure: 0 mmHg at 25 °C.

Preparation of Benzenemethanol, a-(aminomethyl)-4-hydroxy-: this chemical can be prepared by 5-(4-methoxy-phenyl)-oxazolidin-2-one. This reaction needs reagent BBr₃/N,N-dimethylacetoamide and solvent CH₂Cl₂. The yield is 63 %.

Benzenemethanol, a-(aminomethyl)-4-hydroxy- can be prepared by 5-(4-methoxy-phenyl)-oxazolidin-2-one.

Uses of Benzenemethanol, a-(aminomethyl)-4-hydroxy-: it is used to produce other chemicals. For example, it can produce C₉H₁₃NO₂·ClH. The reaction occurs with reagent HCl and the reaction time is 15 min. The yield is 90 %.

Benzenemethanol, a-(aminomethyl)-4-hydroxy- can produce C9H13NO2·ClH.

You can still convert the following datas into molecular structure:
(1) SMILES: OC(c1ccc(O)cc1)CN
(2) InChI: InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
(3) InChIKey: QHGUCRYDKWKLMG-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
guinea pig	LDLo	intravenous	200mg/kg (200mg/kg)	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 101, Pg. 81, 1955.
mouse	LD50	intracrebral	2100mg/kg (2100mg/kg)	Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 64(4), Pg. 140S, 1968.
mouse	LD50	intraperitoneal	600mg/kg (600mg/kg)	Journal of Pharmacology and Experimental Therapeutics. Vol. 106, Pg. 341, 1952.
mouse	LD50	intravenous	75mg/kg (75mg/kg)	Journal of Pharmacology and Experimental Therapeutics. Vol. 106, Pg. 341, 1952.
mouse	LD50	oral	4200mg/kg (4200mg/kg)	Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 64(4), Pg. 140S, 1968.
mouse	LD50	subcutaneous	2070mg/kg (2070mg/kg)	Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 64(4), Pg. 140S, 1968.
rat	LD50	intraperitoneal	1350mg/kg (1350mg/kg)	Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 64(4), Pg. 140S, 1968.
rat	LD50	oral	1240mg/kg (1240mg/kg)	Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 64(4), Pg. 140S, 1968.
rat	LD50	subcutaneous	350mg/kg (350mg/kg)	Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 64(4), Pg. 140S, 1968.

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Specification