2-(2-aminoethyl)-3,4-dihydroquinazolin-4-one hydrochloride

• ChemBase ID: 38120
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: c1ccc2c(c1)c(=O)[nH]c(n2)CCN.Cl
• Canonical SMILES: NCCc1nc2ccccc2c(=O)[nH]1.Cl
• InChI: InChI=1S/C10H11N3O.ClH/c11-6-5-9-12-8-4-2-1-3-7(8)10(14)13-9;/h1-4H,5-6,11H2,(H,12,13,14);1H
• InChIKey: UZTZNKSVIBDUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-3,4-dihydroquinazolin-4-one hydrochloride
• IUPAC Traditional name: 2-(2-aminoethyl)-3H-quinazolin-4-one hydrochloride
• Synonyms: 2-(2-Aminoethyl)quinazolin-4(3H)-one hydrochloride

Database IDs

• MDL Number: MFCD11046440
• PubChem SID: 161001427
• PubChem CID: 46737052

CALCULATED PROPERTIES

• Acid pKa: 10.030134
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8844004
• LogD (pH = 7.4): -1.7960021
• Log P: -0.2901321
• Molar Refractivity: 55.449 cm^3
• Polarizability: 20.189392 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false