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

• ChemBase ID: 155425
• Molecular Formular: C19H21BrClNO2
• Molecular Mass: 410.73254
• Monoisotopic Mass: 409.0444186
• SMILES: C=CCN1CCc2c(cc(c(c2Cl)O)O)C(C1)c1ccccc1.Br
• Canonical SMILES: C=CCN1CCc2c(C(C1)c1ccccc1)cc(c(c2Cl)O)O.Br
• InChI: InChI=1S/C19H20ClNO2.BrH/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13;/h2-7,11,16,22-23H,1,8-10,12H2;1H
• InChIKey: WLXGFAVTAAQOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
• IUPAC Traditional name: 6-chloro-1-phenyl-3-(prop-2-en-1-yl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide
• Synonyms: (±)-SKF-82958 hydrobromide; (±)-6-Chloro-7,8-dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide; 6-Chloro-N-allyl-SKF-38393 hydrobromide; Chloro-APB hydrobromide

Database IDs

• CAS Number: 80751-65-1
• MDL Number: MFCD00069235
• PubChem SID: 162249563; 24277890
• PubChem CID: 9909521

CALCULATED PROPERTIES

• Acid pKa: 7.6363587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0542364
• LogD (pH = 7.4): 3.7130823
• Log P: 3.9349804
• Molar Refractivity: 95.1612 cm^3
• Polarizability: 36.30489 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: aqueous base: unstable; ethanol: soluble; H2O: soluble3.7 mg/mL
• Apperance: tan solid

Safety Information

• 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

• Empirical Formula (Hill Notation): C19H20ClNO2 · HBr

DETAILS

Sigma Aldrich - C130

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