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Synephrine(CAS No. 94-07-5)

Synephrine C9H13NO2 (cas 94-07-5) Molecular Structure

94-07-5 Structure

Identification and Related Records

【Name】
Synephrine
【CAS Registry number】
94-07-5
【Synonyms】
Benzylalcohol, p-hydroxy-a-[(methylamino)methyl]-(8CI)
1-(4-Hydroxyphenyl)-2-(methylamino)ethanol
1-(4-Hydroxyphenyl)-N-methylethanolamine
1-Hydroxy-4-[(1-hydroxy-2-methylamino)ethyl]benzene
Analeptin
DL-Synephrine
Ethaphene
N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylamine
NSC 166285
NSC 170956
Oxedrine
S 38537-9
Simpalon
【EINECS(EC#)】
202-300-9
【Molecular Formula】
C9H13NO2 (Products with the same molecular formula)
【Molecular Weight】
167.23
【Inchi】
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
【Canonical SMILES】
CNCC(C1=CC=C(C=C1)O)O
【MOL File】
94-07-5.mol

Chemical and Physical Properties

【Appearance】
off-white to beige powder
【Density】
1.159 g/cm3
【Melting Point】
187 oC
【Boiling Point】
341.1 °C at 760 mmHg
【Flash Point】
163.4 °C
【Solubilities】
Very soluble
【Stability】
Stable at normal temperatures and pressures.
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:167.20502 [g/mol]
Molecular Formula:C9H13NO2
XLogP3:-0.6
H-Bond Donor:3
H-Bond Acceptor:3
Rotatable Bond Count:3
Tautomer Count:2
Exact Mass:167.094629
MonoIsotopic Mass:167.094629
Topological Polar Surface Area:52.5
Heavy Atom Count:12
Formal Charge:0
Complexity:122
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:3
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:10

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
26-36
【Safety】

Hazard Codes:?IrritantXi
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: 3
RTECS: DO7350000
Poison by intravenous route. Moderately toxic by subcutaneous and intraperitoneal routes. Used as an adrenergic agent and vasopressor. When heated to decomposition it emits toxic fumes such as NOx.

【Specification】

?Synephrine (CAS NO.94-07-5) is also named as?(-)-N-Methyloctopamine ; 1-(4-Hydroxyphenyl)-2-methylaminoethanol ; 1-(4-Hydroxyphenyl)-N-methylethanolamine ; 4-Hydroxy-alpha-((methylamino)methyl)benzenemethanol ; Analeptin ; DL-Synephrine ;?Ethaphene ; Methylaminomethyl(4-hydroxyphenyl)carbinol ; NSC 166285 ; NSC 170956 ; Oxedrine ; Parakorper ; Parakorper [German] ; Parasympatol ; Pentedrin ; Pentedrin [German] ; S 38537-9 ; alpha-(4-Oxyphenyl)alpha-oxy-beta-methylaminoaethan ; alpha-(4-Oxyphenyl)alpha-oxy-beta-methylaminoaethan [German] ; beta-Methylamino-alpha-(4-hydroxyphenyl)ethyl alcohol ; p-Hydroxy-alpha-((methylamino)methyl)benzyl alcohol ; p-Hydroxyphenylmethylaminoethanol ; p-Methylaminoethanolphenol ; p-Oxedrine ; p-Synephrine?; ( -)-N-Methyloctopamine ; 1-(4-Hydroxyphenyl)-2-methylaminoethanol ; alpha-(4-Oxyphenyl)alpha-oxy-beta-methylaminoaethan ; alpha-(4-Oxyphenyl)alpha-oxy-beta-methylaminoaethan [German] ; beta-Methylamino-alpha-(4-hydroxyphenyl)ethyl alcohol ; p-Hydroxy-alpha-((methylamino)methyl)benzyl alcohol ; p-Hydroxyphenylmethylaminoethanol ; p-Methylaminoethanolphenol ; p-Oxedrine
p-Synephrine .?Synephrine (CAS NO.94-07-5) is off-white to beige powder. It is?soluble in water, insoluble in ether, almost insoluble in chloroform, ether.

Use and Manufacturing

【Usage】

A a-adrenergic receptor agonist, vasoconstrictor

Biomedical Effects and Toxicity

【Pharmacological Action】
- Drugs that selectively bind to and activate alpha adrenergic receptors.
- Drugs designed to treat inflammation of the nasal passages, generally the result of an infection (more often than not the common cold) or an allergy related condition, e.g., hay fever. The inflammation involves swelling of the mucous membrane that lines the nasal passages and results in inordinate mucus production. The primary class of nasal decongestants are vasoconstrictor agents. (From PharmAssist, The Family Guide to Health and Medicine, 1993)
- Drugs that mimic the effects of stimulating postganglionic adrenergic sympathetic nerves. Included here are drugs that directly stimulate adrenergic receptors and drugs that act indirectly by provoking the release of adrenergic transmitters.
- Drugs used to cause constriction of the blood vessels.
【Therapeutic Uses】
A α-adrenergic receptor agonist, vasoconstrictor.

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