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

• ChemBase ID: 167155
• Molecular Formular: C17H18Cl3N
• Molecular Mass: 342.69052
• Monoisotopic Mass: 341.05048262
• SMILES: c1ccc(c(c1Cl)Cl)[C@@H]1CC[C@H](c2c1cccc2)NC.Cl
• Canonical SMILES: CN[C@@H]1CC[C@H](c2c1cccc2)c1cccc(c1Cl)Cl.Cl
• InChI: InChI=1S/C17H17Cl2N.ClH/c1-20-16-10-9-12(11-5-2-3-6-13(11)16)14-7-4-8-15(18)17(14)19;/h2-8,12,16,20H,9-10H2,1H3;1H/t12-,16-;/m1./s1
• InChIKey: LDIZHWJFDILCKL-VQZRABBESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1198084-29-5
• PubChem SID: 162261288
• PubChem CID: 71315991

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9398564
• LogD (pH = 7.4): 2.762563
• Log P: 5.1493
• Molar Refractivity: 85.741 cm^3
• Polarizability: 33.602222 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 Solid
• Melting Point: 268-270°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D435880

Sertraline ( (S279975) impurity. A 2,3-dichloro isomer of Sertraline (S279975) in tablet dosage form with sufficient selectivity, precision and accuracy.

REFERENCES

• Adam, A., et al.: J. Pharma. Biomed. Anal., 26, 505 (2001)