CAS 2039-67-0 3-Methoxyphenethylamine (HCID 74866)

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Basic information

CAS: 2039-67-0
Standard SMILES: COc1cccc(CCN)c1
InChIKey: WJBMRZAHTUFBGE-UHFFFAOYSA-N
Molecular formula: C9H13NO
Average molar mass: 151.21 g/mol
Monoisotopic mass: 151.09971404

Names & identifiers

Preferred name: 3-Methoxyphenethylamine
IUPAC: 2-(3-methoxyphenyl)ethanamine
English name: 3-Methoxyphenethylamine
Molecular formula: C9H13NO
Molecular weight: 151.21

Names & synonyms

3-Methoxyphenethylamine2039-67-03-Methoxyphenylethylamine7WX5W6GM6FNSC-124706DTXSID10174327O-methyl-3-tyramineRefChem:503279DTXCID9096818218-017-92-(3-Methoxyphenyl)ethanamineBenzeneethanamine, 3-methoxy-

Show more names

2-(3-methoxyphenyl)-1-ethanamine3-MethoxyphenethyLRARECHEM AL BW 00543-Methoxyphenethylam3-Methoxyphenethyl aeXylose Impurity 13-13C

2-(3-Methoxyphenyl)ethylaminem-Methoxyphenethylamine2-(3-methoxyphenyl)ethan-1-amine2-(3-Methoxy-phenyl)-ethylaminem-MethoxyphenylethylaminePhenethylamine, m-methoxy-3-Methoxy-4-hydroxyphenylethylamineMFCD00008187

Database identifiers

CAS: 2039-67-0
PubChem CID: 74866
DTXSID: DTXSID10174327
ChEMBL: CHEMBL316698
UNII: 7WX5W6GM6F
EC Number: 218-017-9
Nikkaji: J50.060G

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 35.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 106

Physicochemical properties

Boiling point: 118 · 118-119 °C/6 mmHg (lit.)
Density: 1.038 g/mL · 1.038 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.538(lit.)
Flash point: 230 °F · >230 °F
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Sparingly)
form: Liquid
pka: 9.96 · 9.96±0.10(Predicted)
Specific Gravity: 1.04 · 1.04
color: Yellow
Water Solubility: Insoluble
BRN: 775202 · 775202
InChI: InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3
InChIKey: WJBMRZAHTUFBGE-UHFFFAOYSA-N
SMILES: C1(CCN)=CC=CC(OC)=C1
CAS DataBase Reference: 2039 · 2039-67-0(CAS DataBase Reference)
EWG's Food Scores: 1 · 1

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (97.8%)

Safety data

F: 34
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: SH7835000
ridadr: UN 2735 8/PG 3
hs_code: 29222990
Toxicity: mouse,LDLo,intraperitoneal,230mg/kg (230mg/kg),LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATIONBEHAVIORAL: EXCITEMENT,Journal of Physiology. Vol. 76, Pg. 224, 1932.
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
safety_code: 26-36/37/39-45-27
hazard_class: IRRITANT

Chemistry & industry

Applications

Uses3-Methoxyphenethylamine was used in the perfluorooctanesulfonic acid catalyzed Pictet-Spengler reaction. It was also used in the synthesis of 1,3-oxazepines via palladium-catalyzed intramolecular coupling.

General DescriptionThe spectral binding affinity for 3-methoxyphenethylamine was studied to examine the determinants of P450 2D6 catalysis.