Basic information
- CAS
1679-76-1- Standard SMILES
CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1- InChIKey
AGJBLWCLQCKRJP-UHFFFAOYSA-N- Molecular formula
- C20H31NO2
- Average molar mass
- 317.5 g/mol
- Monoisotopic mass
- 317.23547923
Overview
2-cyclohexyl-2-phenylacetic acid 2-(diethylamino)ethyl ester is a member of benzenes.
Names & identifiers
- Preferred name
- Drofenine
- IUPAC
- 2-(diethylamino)ethyl 2-cyclohexyl-2-phenylacetate
- English name
- Drofenine
- Molecular formula
- C20H31NO2
- Molecular weight
- 317.47
Names & synonyms
drofenine1679-76-1CycloadiphenineDrofeninaDrofeninum4QWV355536NSC-757809DTXSID0048472alpha-Phenyl-2-(diethylamino)ethylcyclohexaneacetic acidRefChem:135826DTXCID6028446Hexahydroadiphenine
Show more names
Trasentin-6HAGJBLWCLQCKRJP-UHFFFAOYSA-Nα-Cyclohexylbenzeneacetic acid 2-(diethylamino)ethyl esterBenzeneacetic acid, α-cyclohexyl-, 2-(diethylamino)ethyl ester
CycloadipheneAdiphenine H2-(diethylamino)ethyl 2-cyclohexyl-2-phenylacetateTrasentine-6HDrofenine [INN]2-(Diethylamino)ethyl alpha-phenylcyclohexaneacetateTrasentine 6HCycloadiphene; Drofenine; Hexahydroadiphenine
Database identifiers
- CAS
1679-76-1- PubChem CID
- 3166
- DTXSID
DTXSID0048472- ChEMBL
CHEMBL442444- ChEBI
CHEBI:93825- UNII
- 4QWV355536
- EC Number
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 9
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 329
Experimental & physicochemical properties
DrugsPharmaceutical
Human DrugsPharmaceuticals
Collision Cross Section175.92 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Boiling point
- 0.15 · bp0.15 158°
- Density
- 1.0047 g/cm3 · 1.0047 g/cm3
- pka
- 9.21 · 9.21±0.25(Predicted)
- FDA UNII
- 4 QWV355536 · 4QWV355536
Chemistry & industry
Uses & manufacturing
Use ClassificationPharmaceuticals
Upstream & downstream products
Upstream raw materials
Suppliers4 total
赛纳斯特化学（欢迎点击联系）021-60343070
上海陶术生物科技股份有限公司13564774135 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: 2-cyclohexyl-2-phenylacetic acid 2-(diethylamino)ethyl ester is a member of benzenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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