3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide

• ChemBase ID: 153710
• Molecular Formular: C17H20BrNO2
• Molecular Mass: 350.2502
• Monoisotopic Mass: 349.06774089
• SMILES: CN1CCc2cc(c(cc2C(C1)c1ccccc1)O)O.Br
• Canonical SMILES: CN1CCc2c(C(C1)c1ccccc1)cc(c(c2)O)O.Br
• InChI: InChI=1S/C17H19NO2.BrH/c1-18-8-7-13-9-16(19)17(20)10-14(13)15(11-18)12-5-3-2-4-6-12;/h2-6,9-10,15,19-20H,7-8,11H2,1H3;1H
• InChIKey: KWTPHNVUAVFKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
• IUPAC Traditional name: 3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide
• Synonyms: 7,8-dihydroxy-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide; SKF-75670 hydrobromide

Database IDs

• MDL Number: MFCD11045981
• PubChem SID: 24278700; 162247849
• PubChem CID: 173870

CALCULATED PROPERTIES

• Acid pKa: 9.817602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10908768
• LogD (pH = 7.4): 1.4313691
• Log P: 2.5870154
• Molar Refractivity: 81.1937 cm^3
• Polarizability: 30.987368 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble12 mg/mL; H2O: insoluble
• Apperance: white solid

Safety Information

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

Pharmacology Properties

• Gene Information: human ... DRD1(1812)

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C17H19NO2 · HBr

DETAILS

Sigma Aldrich - S2941

Biochem/physiol Actions
Atypical D1 dopamine receptor agonist. Displays antagonist activity in vitro and agonist activity in vivo.