Homarylamine
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Basic information
- CAS
451-77-4- Standard SMILES
CNCCc1ccc2c(c1)OCO2- InChIKey
OPJOMVMFYOUDPK-UHFFFAOYSA-N- Molecular formula
- C10H13NO2
- Average molar mass
- 179.22 g/mol
- Monoisotopic mass
- 179.09462866
Overview
Homarylamine is a member of benzodioxoles.
Names & identifiers
- Preferred name
- Homarylamine
- IUPAC
- 2-(1,3-benzodioxol-5-yl)-N-methylethanamine
- English name
- Homarylamine
- Molecular formula
- C10H13NO2
- Molecular weight
- 179.22
Names & synonyms
Homarylamine451-77-4HomarilaminaHomarylamine [INN]HomarylaminumMdmpeaN-methylhomopiperonylamineHomarylaminum [INN-Latin]Homarilamina [INN-Spanish]Mk-716FJ4B5B368[2-(1,3-dioxaindan-5-yl)ethyl](methyl)amine
Show more names
2-(Benzo[d][1,3]dioxol-5-yl)-N-methylethan-1-amineN-Methyl-1,3-benzodioxole-5-ethanamine1,3-Benzodioxole-5-ethanamine, N-methyl-5-[2-(Methylamino)ethyl]-1,3-benzodioxoleN-Methyl-1,3-benzodioxole-5-ethan-1-amine2-(1,3-benzodioxol-5-yl)ethyl-methyl-amine2-(1,3-benzodioxol-5-yl)-N-methylethanamine2-(1,3-benzodioxol-5-yl)-N-methyl-ethanamine2-(3,4-Methylenedioxyphenyl)-N-methylethaneamine
N-Methyl-1,3-benzodioxol-5-ethylaminN-Methyl-3,4-methylenedioxyphenethylamineHOMARYLAMINE [NFLIS-DRUG]DTXSID90196385Homarylaminum (INN-Latin)Homarilamina (INN-Spanish)HOMARYLAMINE (NFLIS-DRUG)(2-(1,3-dioxaindan-5-yl)ethyl)(methyl)amine
Database identifiers
- CAS
451-77-4- PubChem CID
- 10776
- DTXSID
DTXSID90196385- ChEMBL
CHEMBL2104353- ChEBI
CHEBI:134816- UNII
- 6FJ4B5B368
- EC Number
- 973-580-4
- Nikkaji
- J5.753C
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 30.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 163
Experimental & physicochemical properties
Drugs
DEA NFLIS-Drug Category -> Phenethylamines
Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds
Physicochemical properties
- Boiling point
- 118 °C · 118 °C(Press: 14 Torr)
- Density
- 1.128 · 1.128±0.06 g/cm3(Predicted)
- pka
- 10.28 · 10.28±0.10(Predicted)
- FDA UNII
- 6 FJ4B5B368 · 6FJ4B5B368
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Applications
UsesUsed in the synthesis of Optically Pure (S)-Scoulerine and Berbine and Benzylisoquinoline Alkaloids
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Homarylamine is a member of benzodioxoles.
Suppliers
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Related reactions
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Compound notes
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