(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 172394
• Molecular Formular: C11H14ClN
• Molecular Mass: 195.68856
• Monoisotopic Mass: 195.08147713
• SMILES: c12cc(ccc1CCNC[C@@H]2C)Cl
• Canonical SMILES: Clc1ccc2c(c1)[C@@H](C)CNCC2
• InChI: InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1
• InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: lorcaserin
• Synonyms: (1R)-8-Chloro-2,3,4,5-tetrahydro-1-methyl-1H-3-benzazepine; (R)-8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine; Lorcaserin

Database IDs

• CAS Number: 616202-92-7
• PubChem SID: 164228304
• PubChem CID: 11658860

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.39512655
• LogD (pH = 7.4): 0.2210465
• Log P: 2.829162
• Molar Refractivity: 56.647 cm^3
• Polarizability: 22.035494 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl acetate
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - L469890

A novel selective 5-HT2C-receptor agonist for the treatment of obesity.

REFERENCES

• Pauli, M., et al.: Formulary, 45, 180 (2010)
• Ioannides-Demos, L.L., et al.: J. Obesity, 18, 179674 (2010)