Diclofensine

HCID 68871CAS 67165-56-4

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Basic information

Standard SMILES: COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1
InChIKey: ZJDCGVDEEHWEIG-UHFFFAOYSA-N
Molecular formula: C17H17Cl2NO
Average molar mass: 322.2 g/mol
Monoisotopic mass: 321.0687196

Names & identifiers

Preferred name: Diclofensine
IUPAC: 4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
English name: Diclofensine
Molecular formula: C17H17Cl2NO
Molecular weight: 322.23

Names & synonyms

Diclofensine67165-56-4DiclofensinaDiclofensinum09HKW863J6J1.874.218GIsoquinoline, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methyl-RefChem:1331704-(3,4-dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolineDiclofensine [INN]C17H17Cl2NO4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline

Show more names

Ro8-4650(+/-)-DiclofensineRO-8-4650Diclofensine USP/EP/BPDiclofensine free base(+/-)-Diclofensine/Ro 8-46504-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methylisoquinoline

CHEMBL287257Diclofensine (Ro 8-4650)MFCD00865459MoxifensinRo 8-4650Diclofensinum [INN-Latin]Diclofensina [INN-Spanish]UNII-09HKW863J6

Database identifiers

CAS: 67165-56-4
PubChem CID: 68871
DTXSID: DTXSID30867264
ChEMBL: CHEMBL287257
UNII: 09HKW863J6
Nikkaji: J1.874.218G

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 12.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 21
Formal charge: 0
Complexity: 354

Physicochemical properties

Boiling point: 422.6 · 422.6±45.0 °C(Predicted)
Density: 1.242 · 1.242
storage temp.: -20 °C · Store at -20°C
solubility: Soluble in DMSO
pka: 7.87 · 7.87±0.40(Predicted)
form: Liquid
color: Colorless to light yellow
InChI: InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3
InChIKey: ZJDCGVDEEHWEIG-UHFFFAOYSA-N
SMILES: C1C2=C(C=CC(OC)=C2)C(C2=CC=C(Cl)C(Cl)=C2)CN1C
FDA UNII: 9 HKW863J6 · 09HKW863J6
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesA stimulant; inhibits reuptake of dopamine and noradrenaline, is an effective antidepressant. Compound exhibits significant addictive properties.