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

• ChemBase ID: 132871
• Molecular Formular: C16H17BrClNO2
• Molecular Mass: 370.66868
• Monoisotopic Mass: 369.01311847
• SMILES: c1ccc(cc1)C1CNCCc2c1cc(c(c2Cl)O)O.Br
• Canonical SMILES: Oc1c(O)cc2c(c1Cl)CCNCC2c1ccccc1.Br
• InChI: InChI=1S/C16H16ClNO2.BrH/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20;/h1-5,8,13,18-20H,6-7,9H2;1H
• InChIKey: RMIJGBMRNYUZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
• IUPAC Traditional name: 6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide
• Synonyms: (±)-SKF-81297 hydrobromide; (±)-6-Chloro-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide; (±)-6-Chloro-PB hydrobromide

Database IDs

• CAS Number: 71636-61-8
• MDL Number: MFCD00153782
• PubChem SID: 162227148; 24277934
• PubChem CID: 11957706

CALCULATED PROPERTIES

• Acid pKa: 8.121014
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.26194495
• LogD (pH = 7.4): 1.5638976
• Log P: 2.2646222
• Molar Refractivity: 80.7038 cm^3
• Polarizability: 31.021591 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL; ethanol: soluble6.3 mg/mL; H2O: soluble1.7 mg/mL
• Apperance: white to light tan solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

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

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - S143

Biochem/physiol Actions
(+/-)-6-Chloro-PB HBr is a full D1 dopamine receptor agonist.
Caution
Product is air and light sensitive