2-[(ethylamino)methyl]-6,7-dimethoxy-3,4-dihydroquinazolin-4-one hydrochloride

• ChemBase ID: 232641
• Molecular Formular: C13H18ClN3O3
• Molecular Mass: 299.75332
• Monoisotopic Mass: 299.10366913
• SMILES: c12c(=O)[nH]c(nc1cc(c(c2)OC)OC)CNCC.Cl
• Canonical SMILES: CCNCc1nc2cc(OC)c(cc2c(=O)[nH]1)OC.Cl
• InChI: InChI=1S/C13H17N3O3.ClH/c1-4-14-7-12-15-9-6-11(19-3)10(18-2)5-8(9)13(17)16-12;/h5-6,14H,4,7H2,1-3H3,(H,15,16,17);1H
• InChIKey: NOJNHMUGVYYFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(ethylamino)methyl]-6,7-dimethoxy-3,4-dihydroquinazolin-4-one hydrochloride
• IUPAC Traditional name: 2-[(ethylamino)methyl]-6,7-dimethoxy-3H-quinazolin-4-one hydrochloride
• Synonyms: 2-[(ethylamino)methyl]-6,7-dimethoxyquinazolin-4(3H)-one hydrochloride

Database IDs

• MDL Number: MFCD08447152
• PubChem SID: 164288551
• PubChem CID: 17390345

CALCULATED PROPERTIES

• Acid pKa: 9.712135
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9642106
• LogD (pH = 7.4): -0.25726897
• Log P: 0.20077129
• Molar Refractivity: 73.1992 cm^3
• Polarizability: 27.094881 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.546

Product Information

• Purity: 95%
• Salt Data: HCl