Phenicaberan
Basic information
- CAS
95696-19-8- Standard SMILES
CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN(C)C)c12- InChIKey
JXUHSUSCLWIKEW-UHFFFAOYSA-N- Molecular formula
- C20H21NO4
- Average molar mass
- 339.4 g/mol
- Monoisotopic mass
- 339.14705815
Names & identifiers
- Preferred name
- Phenicaberan
- IUPAC
- ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
- English name
- Ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate hydrochloride
- Molecular formula
- C20H21NO4
- Molecular weight
- 339.39
Names & synonyms
Phenicaberan95696-19-8R9SEX5R77D2-Phenyl-3-carbethoxy-4-dimethylaminomethyl-5-hydroxybenzofuran3-Benzofurancarboxylic acid, 4-((dimethylamino)methyl)-5-hydroxy-2-phenyl-, ethyl ester3-benzofurancarboxylic acid, 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-, ethyl esterRefChem:202592Ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylatePhenicaberan [WHO-DD]Ethyl 4-((dimethylamino)methyl)-5-hydroxy-2-phenylbenzofuran-3-carboxylateUNII-R9SEX5R77DMLS000530192
Show more names
2-phenyl-4-dimethylaminomethyl-3-ethoxycarbonyl-5-hydroxybenzofuranethyl 4-(dimethylaminomethyl)-5-hydroxy-2-phenyl-benzofuran-3-carboxylate4-(dimethylaminomethyl)-5-hydroxy-2-phenyl-3-benzofurancarboxylic acid ethyl ester4-(dimethylaminomethyl)-5-hydroxy-2-phenyl-benzofuran-3-carboxylic acid ethyl esterBenzofurane-3-carboxylic acid, 5-hydroxy-4-dimethylaminomethyl-2-phenyl-, ethyl esterEthyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate hydrochloride
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenylbenzo[b]furan-3-carboxylateEthyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate--hydrogen chloride (1/1)Oprea1_511235CBDivE_006197REGID_for_CID_40122IFLab1_001063CHEMBL1327799JXUHSUSCLWIKEW-UHFFFAOYSA-N
Database identifiers
- CAS
95696-19-8- PubChem CID
- 40122
- ChEMBL
CHEMBL1327799- UNII
- R9SEX5R77D
- Nikkaji
- J450.950A
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 449
Physicochemical properties
- Melting point
- 87 · 87-87.5 °C
- Boiling point
- 492.2 · 492.2±45.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- pka
- 6.76 · 6.76±0.50(Predicted)
- FDA UNII
- 9 SEX5R77D · R9SEX5R77D
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- HazardClass
- IRRITANT
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_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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