(1S,4R)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride

• ChemBase ID: 177755
• Molecular Formular: C17H18Cl3N
• Molecular Mass: 342.69052
• Monoisotopic Mass: 341.05048262
• SMILES: c1ccc2c(c1)[C@H](CC[C@@H]2c1ccc(c(c1)Cl)Cl)NC.Cl
• Canonical SMILES: CN[C@H]1CC[C@@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17+;/m1./s1
• InChIKey: BLFQGGGGFNSJKA-KELGLJHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
• IUPAC Traditional name: (1S,4R)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
• Synonyms: (1S,4R)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine Hydrochloride; (1S-trans)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1--naphthalenamine Hydrochloride; (1S,4R) Sertraline Hydrochloride

Database IDs

• CAS Number: 79896-31-4
• PubChem SID: 164233665
• PubChem CID: 46782916

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9396342
• LogD (pH = 7.4): 2.759919
• Log P: 5.1493
• Molar Refractivity: 85.741 cm^3
• Polarizability: 33.5986 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White to Off-White Solid
• Melting Point: 258-260°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - S280015

Enantiomer 1S,4R of Sertraline. Antidepressant.

REFERENCES

• Wozniak, T., et al.: J. Pharm. Biomed. Anal., 9, 363 (1991)
• Kudo, K., et al.: Enantiomer, 5, 369 (1991)
• Adams, A., et al.: J. Pharm. Biomed. Anal., 26, 505 (1991)