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

• ChemBase ID: 236306
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(C)C.Cl
• Canonical SMILES: CC(NCc1nc2ccccc2c(=O)[nH]1)C.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c1-8(2)13-7-11-14-10-6-4-3-5-9(10)12(16)15-11;/h3-6,8,13H,7H2,1-2H3,(H,14,15,16);1H
• InChIKey: HRAHFQGMLGMBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07288415
• PubChem SID: 164292216
• PubChem CID: 16245525

CALCULATED PROPERTIES

• Acid pKa: 9.706045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3045912
• LogD (pH = 7.4): 0.41214597
• Log P: 0.9199623
• Molar Refractivity: 64.6916 cm^3
• Polarizability: 23.869917 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.511

Product Information

• Purity: 95%
• Salt Data: HCl