hydrogen (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine chloride

• ChemBase ID: 287488
• Molecular Formular: C17H17Cl3N-
• Molecular Mass: 341.68258
• Monoisotopic Mass: 340.04265759
• SMILES: [C@@H]1(c2c([C@@H](NC)CC1)cccc2)c1ccc(Cl)c(c1)Cl.[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/p-1/t12-,17-;/m0./s1
• InChIKey: BLFQGGGGFNSJKA-XHXSRVRCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine chloride
• IUPAC Traditional name: hydrogen sertraline chloride
• Synonyms: (1S,4S)-4-(3,4-Dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride

Database IDs

• CAS Number: 79559-97-0
• MDL Number: MFCD00895772
• PubChem SID: 180673019
• PubChem CID: 50986904

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

Product Information

• Purity: 98%