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

• ChemBase ID: 232414
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC.Cl
• Canonical SMILES: CNCc1nc2ccccc2c(=O)[nH]1.Cl
• InChI: InChI=1S/C10H11N3O.ClH/c1-11-6-9-12-8-5-3-2-4-7(8)10(14)13-9;/h2-5,11H,6H2,1H3,(H,12,13,14);1H
• InChIKey: MXPJUNGAGOKXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08447155
• PubChem SID: 164288324
• PubChem CID: 43810395

CALCULATED PROPERTIES

• Acid pKa: 9.6922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9277909
• LogD (pH = 7.4): -0.23660257
• Log P: 0.16549432
• Molar Refractivity: 55.5242 cm^3
• Polarizability: 20.18924 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): -0.327

Product Information

• Purity: 95%
• Salt Data: HCl