1-benzyl-5-(piperazin-1-yl)-1,2,3,4-tetrahydroquinazolin-2-one hydrochloride

• ChemBase ID: 53402
• Molecular Formular: C19H23ClN4O
• Molecular Mass: 358.86512
• Monoisotopic Mass: 358.15603906
• SMILES: N1(C(=O)NCc2c1cccc2N1CCNCC1)Cc1ccccc1.Cl
• Canonical SMILES: O=C1NCc2c(N1Cc1ccccc1)cccc2N1CCNCC1.Cl
• InChI: InChI=1S/C19H22N4O.ClH/c24-19-21-13-16-17(22-11-9-20-10-12-22)7-4-8-18(16)23(19)14-15-5-2-1-3-6-15;/h1-8,20H,9-14H2,(H,21,24);1H
• InChIKey: BXJCAUBGVAPJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(piperazin-1-yl)-1,2,3,4-tetrahydroquinazolin-2-one hydrochloride
• IUPAC Traditional name: 1-benzyl-5-(piperazin-1-yl)-3,4-dihydroquinazolin-2-one hydrochloride
• Synonyms: 1-Benzyl-5-(piperazin-1-yl)-1,2,3,4-tetrahydroquinazolin-2-one hydrochloride

Database IDs

• MDL Number: MFCD17167313
• PubChem SID: 162058165
• PubChem CID: 51072044

CALCULATED PROPERTIES

• Acid pKa: 15.479087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.98282784
• LogD (pH = 7.4): 0.54611564
• Log P: 2.0129688
• Molar Refractivity: 95.9615 cm^3
• Polarizability: 36.348522 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%