2-(piperazin-1-ylmethyl)-3,4-dihydroquinazolin-4-one dihydrochloride

• ChemBase ID: 24144
• Molecular Formular: C13H18Cl2N4O
• Molecular Mass: 317.21422
• Monoisotopic Mass: 316.08576658
• SMILES: c12c(c(=O)[nH]c(n1)CN1CCNCC1)cccc2.Cl.Cl
• Canonical SMILES: O=c1[nH]c(CN2CCNCC2)nc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C13H16N4O.2ClH/c18-13-10-3-1-2-4-11(10)15-12(16-13)9-17-7-5-14-6-8-17;;/h1-4,14H,5-9H2,(H,15,16,18);2*1H
• InChIKey: HSYHNDRIZRDSIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-ylmethyl)-3,4-dihydroquinazolin-4-one dihydrochloride
• IUPAC Traditional name: 2-(piperazin-1-ylmethyl)-3H-quinazolin-4-one dihydrochloride
• Synonyms: 2-Piperazin-1-ylmethyl-3H-quinazolin-4-one dihydrochloride

Database IDs

• MDL Number: MFCD08166272
• PubChem SID: 160987451
• PubChem CID: 22693751

CALCULATED PROPERTIES

• Acid pKa: 9.790592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9840279
• LogD (pH = 7.4): -1.6642104
• Log P: -0.35416278
• Molar Refractivity: 71.5743 cm^3
• Polarizability: 26.51112 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false