(5R)-8-chloro-3-(2H3)methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrochloride

• ChemBase ID: 177645
• Molecular Formular: C17H19Cl2NO
• Molecular Mass: 324.24486
• Monoisotopic Mass: 323.08436959
• SMILES: [C@@H]1(CN(CCc2c1cc(c(c2)Cl)O)C)c1ccccc1.Cl
• Canonical SMILES: CN1CCc2c([C@H](C1)c1ccccc1)cc(c(c2)Cl)O.Cl
• InChI: InChI=1S/C17H18ClNO.ClH/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12;/h2-6,9-10,15,20H,7-8,11H2,1H3;1H/t15-;/m1./s1
• InChIKey: OYCAEWMSOPMASE-XFULWGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-8-chloro-3-(^2H₃)methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrochloride
• IUPAC Traditional name: (5R)-8-chloro-3-(^2H₃)methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol hydrochloride
• Synonyms: (5R)-8-Chloro-2,3,4,5-tetrahydro-3-(methyl-d3)-5-phenyl-1H-3-benzazepin-7-ol Hydrochloride; (R)-Sch 23390-d3 Hydrochloride; (R)-(+)-Sch 23390-d3 Hydrochloride

Database IDs

• PubChem SID: 164233555
• PubChem CID: 71752134

CALCULATED PROPERTIES

• Acid pKa: 7.7272134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1550401
• LogD (pH = 7.4): 2.7690248
• Log P: 3.0575705
• Molar Refractivity: 84.0176 cm^3
• Polarizability: 32.255962 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S199927

A labelled selective dopamine D1 receptor antagonist.

REFERENCES

• Hiroi, N., et al.: Brain Res., 552, 141 (1991)
• Kafka, S., et al.: Eur. J .Pharmacol., 295, 147 (1991)
• Meririnne, E., et al.: J. Pharmacol. Exp. Ther., 298, 539 (1991)