(3aR,9bS)-3-propyl-1H,2H,3H,3aH,4H,5H,9bH-benzo[e]indol-8-ol hydrobromide

• ChemBase ID: 153763
• Molecular Formular: C15H22BrNO
• Molecular Mass: 312.24528
• Monoisotopic Mass: 311.08847633
• SMILES: CCCN1CC[C@@H]2[C@H]1CCc1c2cc(cc1)O.Br
• Canonical SMILES: CCCN1CC[C@@H]2[C@H]1CCc1c2cc(cc1)O.Br
• InChI: InChI=1S/C15H21NO.BrH/c1-2-8-16-9-7-13-14-10-12(17)5-3-11(14)4-6-15(13)16;/h3,5,10,13,15,17H,2,4,6-9H2,1H3;1H/t13-,15+;/m0./s1
• InChIKey: UMGQLEXNQCHIFN-NQQJLSKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,9bS)-3-propyl-1H,2H,3H,3aH,4H,5H,9bH-benzo[e]indol-8-ol hydrobromide
• IUPAC Traditional name: (3aR,9bS)-3-propyl-1H,2H,3aH,4H,5H,9bH-benzo[e]indol-8-ol hydrobromide
• Synonyms: cis(±)-8-OH-PBZI hydrobromide; cis-8-Hydroxy-3-(n-propyl)-1,2,3a,4,5,9b-hexahydro-1H-benz[e]indole hydrobromide

Database IDs

• MDL Number: MFCD11045999
• PubChem SID: 24278794; 162247902
• PubChem CID: 20846168

CALCULATED PROPERTIES

• Acid pKa: 10.529823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24439205
• LogD (pH = 7.4): 0.6717977
• Log P: 2.7389321
• Molar Refractivity: 70.93 cm^3
• Polarizability: 27.433575 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble12 mg/mL; H2O: soluble ~10 mg/mL at 60 °C (Sonicate)
• Apperance: light brown 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 ... DRD3(1814)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H21NO · HBr

DETAILS

Sigma Aldrich - P0618

Biochem/physiol Actions
D3 dopamine receptor agonist.