1-amino-3-(naphthalen-1-yloxy)(2H5)propan-2-ol hydrochloride

• ChemBase ID: 175707
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: c1cccc2c1c(ccc2)OCC(CN)O.Cl
• Canonical SMILES: NCC(COc1cccc2c1cccc2)O.Cl
• InChI: InChI=1S/C13H15NO2.ClH/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13;/h1-7,11,15H,8-9,14H2;1H
• InChIKey: QKMLNOYFLVRBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(naphthalen-1-yloxy)(^2H₅)propan-2-ol hydrochloride
• IUPAC Traditional name: 1-amino-3-(naphthalen-1-yloxy)(^2H₅)propan-2-ol hydrochloride
• Synonyms: 1-Amino-3-(1-naphthalenyloxy)-2-propanol-d7 Hydrochloride; 1-Amino-3-(α-naphthyloxy)propan-2-ol-d7 Hydrochloride; (+/-)-Desisopropylpropranolol-d7 Hydrochloride; (+/-)-Norpropranolol-d7 Hydrochloride; N-Deisopropylpropranolol-d7 Hydrochloride; N-Desisopropylpropranolol-d7 Hydrochloride; Nor Propranolol-d7 Hydrochloride

Database IDs

• CAS Number: 1246819-85-1
• PubChem SID: 164231617
• PubChem CID: 49849646

CALCULATED PROPERTIES

• Acid pKa: 14.095907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5897282
• LogD (pH = 7.4): -0.5151377
• Log P: 1.3777325
• Molar Refractivity: 62.8837 cm^3
• Polarizability: 26.226038 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Brown Solid
• Melting Point: >187°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - N825602

The main labelled metabolite of Propranolol (P831800).

REFERENCES

• Walle, T., et al.: Drug Metab. Dispos., 19, 448 (1991)
• Landers, J., et al.: Anal. Chem., 64, 2846 (1991)