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

• ChemBase ID: 18568
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN1CCNCC1
• Canonical SMILES: O=c1[nH]c(CN2CCNCC2)nc2c1cccc2
• InChI: InChI=1S/C13H16N4O/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)
• InChIKey: XNFJHMZAAZCLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05022545
• PubChem SID: 160981875
• PubChem CID: 1952303

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

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.038

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%