{2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl}[(2H7)propan-2-yl]amine

• ChemBase ID: 174592
• Molecular Formular: C15H25NO3
• Molecular Mass: 267.3639
• Monoisotopic Mass: 267.18344367
• SMILES: C(NCC(COc1ccc(cc1)CCOC)O)(C)C
• Canonical SMILES: COCCc1ccc(cc1)OCC(CNC(C)C)O
• InChI: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
• InChIKey: IUBSYMUCCVWXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl}[(^2H₇)propan-2-yl]amine
• IUPAC Traditional name: {2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl}(^2H₇)propan-2-ylamine
• Synonyms: 1-[4-(2-Methoxyethyl)phenoxy]-3-[(1-methylethyl-d7)amino]-2-propanol; rac Metoprolol-d7

Database IDs

• CAS Number: 959787-96-3
• PubChem SID: 164230502
• PubChem CID: 25145316

CALCULATED PROPERTIES

• Acid pKa: 14.087972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4345746
• LogD (pH = 7.4): -0.46658155
• Log P: 1.7586571
• Molar Refractivity: 76.6976 cm^3
• Polarizability: 30.335455 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 43-46°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M338792

A β1 selective aryloxypropanolamine andrenergic antagonist. Used in the treatment of a variety of cardiovascular disorder.

REFERENCES

• McGourty, J.C., et al.: Br. J. Clin. Pharmacol. 20, 555 (1985)
• Lennard, M.S., et al.: Biochem. Pharmacol., 35, 2757 (1985)