Basic information
- CAS
79617-95-1- Standard SMILES
CN[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21- InChIKey
VGKDLMBJGBXTGI-SJKOYZFVSA-N- Molecular formula
- C17H17Cl2N
- Average molar mass
- 306.2 g/mol
- Monoisotopic mass
- 305.0738049
Names & identifiers
- Preferred name
- Sertraline, cis-(-)-
- IUPAC
- (1R,4R)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
- English name
- (1R,4R)-Sertraline HCl
- Molecular formula
- C17H17Cl2N
- Molecular weight
- 306.23
Names & synonyms
79617-98-4Sertraline enantiomer(1R,4R)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amineSertraline, cis-(-)-Sertraline, (1R,4R)-UNII-CVO48CMI7UCVO48CMI7UCP-51973Sertraline hydrochloride impurity, (R,R) sertraline-Sertraline hydrochloride specified impurity G [EP]1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1R,4R)-1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1R-cis)-
Show more names
Sertindole-d4(R,R)-SertralineSertraline HCI RC 1(1R,4R)-Sertraline HClSertraline Impurity-G (1R,4R Isomer)Sertraline Impurity 7 Monomer(Sertraline EP Impurity G Monomer)(1R,4R)-4-(3,4-Dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (sertraline enantiomer)
SERTRALINE HYDROCHLORIDE IMPURITY G [EP IMPURITY]SERTRALINE HYDROCHLORIDE IMPURITY G (EP IMPURITY)RefChem:202980Sertraline hydrochloride specified impurity Gcis-(-)-sertralineSertraline EP Impurity GC17H17Cl2NTBA-2010_Sertraline_2
Database identifiers
- CAS
79617-95-1、79617-98-4- PubChem CID
- 54375
- DTXSID
DTXSID401036448- ChEMBL
CHEMBL252744- UNII
- CVO48CMI7U
- EC Number
- 189-813-0、616-708-3
- Nikkaji
- J1.633.043D
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 322
Experimental & physicochemical properties
Solubility28.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 243 · 243-245 °C
- Boiling point
- 416.3 · 416.3±45.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 9.47 · 9.47±0.40(Predicted)
- color
- Pale Yellow to Yellow
- FDA UNII
- 48 CMI7U · CVO48CMI7U
Chemistry & industry
Applications
Uses(R,R)-Sertraline acts as a selective serotonin reuptake inhibitor that displays minor antifungal activity as well.
Uses(rac,rac)-4-Sertraline acts as a selective serotonin reuptake inhibitor that displays minor antifungal activity as well.
Upstream & downstream products
Upstream raw materials
Suppliers18 total
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Related reactions
5 records
Compound notes
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