N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(2H3)methylamino]propyl}oxolane-2-carboxamide hydrochloride

• ChemBase ID: 159649
• Molecular Formular: C19H28ClN5O4
• Molecular Mass: 425.90972
• Monoisotopic Mass: 425.18298208
• SMILES: c1c(c(cc2c1nc(nc2N)N(CCCNC(=O)C1OCCC1)C)OC)OC.Cl
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)N)N(CCCNC(=O)C1CCCO1)C.Cl
• InChI: InChI=1S/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H
• InChIKey: YTNKWDJILNVLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(^2H₃)methylamino]propyl}oxolane-2-carboxamide hydrochloride
• IUPAC Traditional name: N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(^2H₃)methylamino]propyl}oxolane-2-carboxamide hydrochloride
• Synonyms: N-[3-[(4-Amino-6,7-dimethoxy-2-quinazolynyl)(methyl-d3)amino]propyl]tetrahydro-2-furancarboxamide; Alfoten-d3; SL 77-499-10-d3; SL 77499-10-d3; Urion-d3; Uroxatral-d3; Xatral-d3; Alfuzosin-d3 Hydrochloride

Database IDs

• PubChem SID: 162253784
• PubChem CID: 46780109

CALCULATED PROPERTIES

• Acid pKa: 14.639695
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.34812674
• LogD (pH = 7.4): 0.936928
• Log P: 1.1875362
• Molar Refractivity: 107.1141 cm^3
• Polarizability: 41.115704 Å^3
• Polar Surface Area: 111.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 227-229°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A532002

Labelled Alfuzosin (A532000), an α1- adrenoceptor antagonist structurally similar to Prozosin. Antihypertensive. Used in treatment of benign prostatic hypertrophy.

REFERENCES

• Ramage, A.G., et al.: Eur. J. Pharmacol., 129, 307 (1986)
• Deering, A.H.,: Brit. J. Clin. Pharmacol., 25, 417 (1986)
• Priolo, L.D., et al.: Eur. J. Clin. Pharmacol., 35, 25 (1986)