[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][(1,1,1,3,3,3-2H6)propan-2-yl]amine hydrochloride

• ChemBase ID: 163582
• Molecular Formular: C18H23ClN2O2
• Molecular Mass: 334.84042
• Monoisotopic Mass: 334.14480567
• SMILES: c12c(c3c([nH]1)cccc3OCC(CNC(C)C)O)cccc2.Cl
• Canonical SMILES: OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C.Cl
• InChI: InChI=1S/C18H22N2O2.ClH/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16;/h3-9,12-13,19-21H,10-11H2,1-2H3;1H
• InChIKey: DXYNUICMBSWZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][(1,1,1,3,3,3-^2H₆)propan-2-yl]amine hydrochloride
• IUPAC Traditional name: [3-(9H-carbazol-4-yloxy)-2-hydroxypropyl](1,1,1,3,3,3-^2H₆)propan-2-ylamine hydrochloride
• Synonyms: 1-(9H-Carbazol-4-yloxy)-3-[(1-methylethyl)amino]-2-propanol-d6 Hydrochloride; NSC 305336-d6; Carazolol-d6, Hydrochloride Salt

Database IDs

• PubChem SID: 162257717
• PubChem CID: 45038541

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.030473
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.48137268
• LogD (pH = 7.4): 0.48662052
• Log P: 2.711859
• Molar Refractivity: 87.7897 cm^3
• Polarizability: 37.008545 Å^3
• Polar Surface Area: 57.28 Å^2

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 235-238°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C175812

Carazolol is a promising high-affinity beta-adrenergic receptor ligand for the noninvasive determination of beta receptor status using PET.

REFERENCES

• Berridge, M.S., et al.: J. Nucl. Med., 35(10)
• 1665 (1994)