(1R)-6-chloro-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide

• ChemBase ID: 132018
• Molecular Formular: C17H19BrClNO2
• Molecular Mass: 384.69526
• Monoisotopic Mass: 383.02876853
• SMILES: CN1CCc2c(cc(c(c2Cl)O)O)[C@H](C1)c1ccccc1.Br
• Canonical SMILES: CN1CCc2c([C@H](C1)c1ccccc1)cc(c(c2Cl)O)O.Br
• InChI: InChI=1S/C17H18ClNO2.BrH/c1-19-8-7-12-13(9-15(20)17(21)16(12)18)14(10-19)11-5-3-2-4-6-11;/h2-6,9,14,20-21H,7-8,10H2,1H3;1H/t14-;/m1./s1
• InChIKey: BCZHWHQKKPEORG-PFEQFJNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-6-chloro-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
• IUPAC Traditional name: (1R)-6-chloro-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide
• Synonyms: (1R)-6-Chloro-2,3,4,5-tetrahydro-3-methyl-1-phenyl-1H-3-benzazepine-7,8-diol hydrobromide; 1H-3-Benzazepine-7,8-diol,6-chloro-2,3,4,5-tetrahydro-3-methyl-1-phenyl hydrobromide hydrobromide; (R)-SKF-82957 hydrobromide

Database IDs

• CAS Number: 288262-87-3
• PubChem SID: 162226295; 24899494
• PubChem CID: 16219950

CALCULATED PROPERTIES

• Acid pKa: 7.782421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9824484
• LogD (pH = 7.4): 2.6459763
• Log P: 2.9446099
• Molar Refractivity: 85.9985 cm^3
• Polarizability: 32.862328 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; H2O: soluble7.5 mg/mL
• Apperance: white solid
• Optical Rotation: [α]22/D +22.46°, c = 0.76 in DMF(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - S178

Biochem/physiol Actions
Selective D1 dopamine receptor agonist.
Caution
hygroscopic, photosensitive