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

• ChemBase ID: 232413
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNCC.Cl
• Canonical SMILES: CCNCc1nc2ccccc2c(=O)[nH]1.Cl
• InChI: InChI=1S/C11H13N3O.ClH/c1-2-12-7-10-13-9-6-4-3-5-8(9)11(15)14-10;/h3-6,12H,2,7H2,1H3,(H,13,14,15);1H
• InChIKey: UMMDKEPEJNQDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08447153
• PubChem SID: 164288323
• PubChem CID: 20847918

CALCULATED PROPERTIES

• Acid pKa: 9.698262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6450359
• LogD (pH = 7.4): 0.060958765
• Log P: 0.5138148
• Molar Refractivity: 60.2728 cm^3
• Polarizability: 22.029081 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.202

Product Information

• Purity: 95%
• Salt Data: HCl