7-chloro-2-[(propylamino)methyl]-3,4-dihydroquinazolin-4-one hydrochloride

• ChemBase ID: 236744
• Molecular Formular: C12H15Cl2N3O
• Molecular Mass: 288.173
• Monoisotopic Mass: 287.05921748
• SMILES: c1(=O)c2c(nc([nH]1)CNCCC)cc(cc2)Cl.Cl
• Canonical SMILES: CCCNCc1nc2cc(Cl)ccc2c(=O)[nH]1.Cl
• InChI: InChI=1S/C12H14ClN3O.ClH/c1-2-5-14-7-11-15-10-6-8(13)3-4-9(10)12(17)16-11;/h3-4,6,14H,2,5,7H2,1H3,(H,15,16,17);1H
• InChIKey: XVVXXXVKMKYUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-[(propylamino)methyl]-3,4-dihydroquinazolin-4-one hydrochloride
• IUPAC Traditional name: 7-chloro-2-[(propylamino)methyl]-3H-quinazolin-4-one hydrochloride
• Synonyms: 7-chloro-2-[(propylamino)methyl]quinazolin-4(3H)-one hydrochloride

Database IDs

• MDL Number: MFCD07308478
• PubChem SID: 164292654
• PubChem CID: 16244795

CALCULATED PROPERTIES

• Acid pKa: 9.707521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.63731384
• LogD (pH = 7.4): 1.0832381
• Log P: 1.6222327
• Molar Refractivity: 69.6016 cm^3
• Polarizability: 25.761719 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.502

Product Information

• Purity: 95%
• Salt Data: HCl