4-amino-2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-7-methoxyquinazolin-6-ol

• ChemBase ID: 170416
• Molecular Formular: C22H23N5O5
• Molecular Mass: 437.44852
• Monoisotopic Mass: 437.16991886
• SMILES: c1(c(cc2c(c1)nc(nc2N)N1CCN(CC1)C(=O)C1COc2c(O1)cccc2)O)OC
• Canonical SMILES: COc1cc2nc(nc(c2cc1O)N)N1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C22H23N5O5/c1-30-18-11-14-13(10-15(18)28)20(23)25-22(24-14)27-8-6-26(7-9-27)21(29)19-12-31-16-4-2-3-5-17(16)32-19/h2-5,10-11,19,28H,6-9,12H2,1H3,(H2,23,24,25)
• InChIKey: DSVHRYIETHRCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-7-methoxyquinazolin-6-ol
• IUPAC Traditional name: 4-amino-2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-7-methoxyquinazolin-6-ol
• Synonyms: 1-(4-Amino-6-hydroxy-7-methoxy-2-quinazolinyl)-4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl-piperazine; 6-Hydroxy Doxazosin

Database IDs

• CAS Number: 102932-26-3
• PubChem SID: 164226326
• PubChem CID: 45039442

CALCULATED PROPERTIES

• Acid pKa: 9.280724
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 0.47699112
• LogD (pH = 7.4): 1.6247622
• Log P: 1.989865
• Molar Refractivity: 117.156 cm^3
• Polarizability: 45.058617 Å^3
• Polar Surface Area: 123.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H941765

A metabolite of Doxazosin.