1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide

• ChemBase ID: 131633
• Molecular Formular: C19H22BrNO2
• Molecular Mass: 376.28748
• Monoisotopic Mass: 375.08339095
• SMILES: C=CCN1CCc2cc(c(cc2C(C1)c1ccccc1)O)O.Br
• Canonical SMILES: C=CCN1CCc2c(C(C1)c1ccccc1)cc(c(c2)O)O.Br
• InChI: InChI=1S/C19H21NO2.BrH/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14;/h2-7,11-12,17,21-22H,1,8-10,13H2;1H
• InChIKey: JWQRAXTWDYUBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
• IUPAC Traditional name: 1-phenyl-3-(prop-2-en-1-yl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide
• Synonyms: (±)-SKF-77434 hydrobromide; (±)-7,8-Dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide; N-Allyl-(±)-SKF-38393 hydrobromide

Database IDs

• CAS Number: 300561-58-4
• MDL Number: MFCD00243077
• PubChem SID: 162225910; 24277936
• PubChem CID: 11957703

CALCULATED PROPERTIES

• Acid pKa: 9.603804
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8243767
• LogD (pH = 7.4): 2.5175166
• Log P: 3.5440252
• Molar Refractivity: 90.3564 cm^3
• Polarizability: 34.440834 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M HCl: soluble6.3 mg/mL; DMSO: >50 mg/mL; ethanol: soluble3.2 mg/mL; H2O: soluble6.0 mg/mL
• Apperance: white to off-white solid

Safety Information

• Storage Condition: protect from light
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

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

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - S168

Biochem/physiol Actions
Centrally active D1 dopamine receptor agonist.
Caution
Light sensitive