2-(3,4-Diethoxyphenyl)ethan-1-aminium
Basic information
- CAS
61381-04-2- Standard SMILES
CCOc1ccc(CC[NH3+])cc1OCC- InChIKey
YOUNXJAJHCCMNK-UHFFFAOYSA-O- Molecular formula
- C12H20NO2+
- Average molar mass
- 210.29 g/mol
- Monoisotopic mass
- 210.14940388
Names & identifiers
- Preferred name
- 2-(3,4-Diethoxyphenyl)ethan-1-aminium
- IUPAC
- 2-(3,4-diethoxyphenyl)ethylazanium
- English name
- 3,4-Diethoxyphenethylamine
- Molecular formula
- C12H19NO2
- Molecular weight
- 209.28
Names & synonyms
DTXSID30976926LCA381042-(3,4-diethoxyphenyl)ethan-1-aminium2-(3,4-DIETHOXYPHENYL)ETHANAMINEAKOS B006619Drotaverine amineART-CHEM-BB B006619RARECHEM AL BW 0522TIMTEC-BB SBB001870Drotaverine impurity 023,4-DIETHOXYPHENETHYLAMINEDrotaverine Amine Impurity
Show more names
3,4-diethoxyphenethanamine
Database identifiers
- CAS
61381-04-2- PubChem CID
- 4744648
- DTXSID
DTXSID30976926
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 46.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 1
- Complexity
- 164
Physicochemical properties
- Boiling point
- 162 °C · 162 °C(Press: 13 Torr)
- Density
- 1.0366 g/cm3 · 1.0366 g/cm3(Temp: 25 °C)
- solubility
- Chloroform (Slightly), DMSO (Slightly)
- form
- Oil
- pka
- 9.75 · 9.75±0.10(Predicted)
- color
- Pale Yellow to Yellow
- InChI
- InChI=1S/C12H19NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7-8,13H2,1-2H3
- InChIKey
- YOUNXJAJHCCMNK-UHFFFAOYSA-N
- SMILES
- C1(CCN)=CC=C(OCC)C(OCC)=C1
- CAS DataBase Reference
- 61381 · 61381-04-2(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H335-H319-H315
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Uses2-(3,4-Diethoxyphenyl)ethanamine is a useful intermediate in the preparation of Drotaverine hydrochloride, an antispasmodic drug arising from papaverine class of biologically active compounds.
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Compound notes
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