Basic information
- CAS
82168-26-1- Standard SMILES
O=C(COc1ccc(Cl)cc1)OCCNC12CC3CC(CC(C3)C1)C2- InChIKey
PLSMXIQMWYSHIV-UHFFFAOYSA-N- Molecular formula
- C20H26ClNO3
- Average molar mass
- 363.9 g/mol
- Monoisotopic mass
- 363.1601214
Overview
structure given in first source
Names & identifiers
- Preferred name
- Adafenoxate
- IUPAC
- 2-(1-adamantylamino)ethyl 2-(4-chlorophenoxy)acetate
- English name
- adafenoxate
- Molecular formula
- C20H26ClNO3
- Molecular weight
- 363.88
Names & synonyms
Adafenoxate82168-26-1AdafenoxatoAdafenoxatumDTXSID4046280B8VQU4C05JDTXCID20262802-(1-adamantylamino)ethyl(p-chlorophenoxy)acetateRefChem:1096312-(1-adamantylamino)ethyl 2-(4-chlorophenoxy)acetateAdafenoxate [INN]2-(1-Adamantylamino)ethyl (p-chlorophenoxy)acetate
Show more names
(p-Chlorophenoxy)acetic acid 2-(1-adamantylamino)ethyl esterAcetic acid, 2-(4-chlorophenoxy)-, 2-(tricyclo[3.3.1.13,7]dec-1-ylamino)ethyl ester
NCGC00160658-01Adafenoxatum [Latin]Adafenoxato [Spanish]UNII-B8VQU4C05JAdafenoxatSCHEMBL194591orb1698749CHEMBL1592191
Database identifiers
- CAS
82168-26-1- PubChem CID
- 64517
- DTXSID
DTXSID4046280- ChEMBL
CHEMBL1592191、CHEMBL2104053- UNII
- B8VQU4C05J
- Nikkaji
- J33.099J
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 434
Physicochemical properties
- Boiling point
- 489.2 · 489.2±30.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 8.85 · 8.85±0.20(Predicted)
- FDA UNII
- 8 VQU4C05J · B8VQU4C05J
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationDrugs used to specifically facilitate learning or memory, particularly to prevent the cognitive deficits associated with dementias. These drugs act by a variety of mechanisms.
Upstream & downstream products
Upstream raw materials
Suppliers2 total
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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