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

• ChemBase ID: 306952
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C10H11N3O/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)
• InChIKey: CDRQKHVKJNPNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 437998-07-7
• MDL Number: MFCD09864269

CALCULATED PROPERTIES

• 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