2-{[(2-methoxyethyl)amino]methyl}-3,4-dihydroquinazolin-4-one hydrochloride

• ChemBase ID: 236743
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNCCOC.Cl
• Canonical SMILES: COCCNCc1nc2ccccc2c(=O)[nH]1.Cl
• InChI: InChI=1S/C12H15N3O2.ClH/c1-17-7-6-13-8-11-14-10-5-3-2-4-9(10)12(16)15-11;/h2-5,13H,6-8H2,1H3,(H,14,15,16);1H
• InChIKey: YXKZMDUMGAGVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methoxyethyl)amino]methyl}-3,4-dihydroquinazolin-4-one hydrochloride
• IUPAC Traditional name: 2-{[(2-methoxyethyl)amino]methyl}-3H-quinazolin-4-one hydrochloride
• Synonyms: 2-{[(2-methoxyethyl)amino]methyl}quinazolin-4(3H)-one hydrochloride

Database IDs

• MDL Number: MFCD07308562
• PubChem SID: 164292653
• PubChem CID: 16244794

CALCULATED PROPERTIES

• Acid pKa: 9.669554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4499072
• LogD (pH = 7.4): 0.021250525
• Log P: 0.23491554
• Molar Refractivity: 66.5677 cm^3
• Polarizability: 24.573294 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): -0.296

Product Information

• Purity: 95%
• Salt Data: HCl