2-[4-oxo-6-(piperazin-1-yl)-3,4-dihydroquinazolin-3-yl]acetic acid

• ChemBase ID: 810272
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: C(C(=O)O)n1cnc2ccc(cc2c1=O)N1CCNCC1
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)cc(cc2)N1CCNCC1
• InChI: InChI=1S/C14H16N4O3/c19-13(20)8-18-9-16-12-2-1-10(7-11(12)14(18)21)17-5-3-15-4-6-17/h1-2,7,9,15H,3-6,8H2,(H,19,20)
• InChIKey: BDDWGATUBUCAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-oxo-6-(piperazin-1-yl)-3,4-dihydroquinazolin-3-yl]acetic acid
• IUPAC Traditional name: [4-oxo-6-(piperazin-1-yl)quinazolin-3-yl]acetic acid
• Synonyms: (4-OXO-6-PIPERAZIN-1-YL-4H-QUINAZOLIN-3-YL)-ACETIC ACID

Database IDs

• CAS Number: 889958-08-1

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5193322
• LogD (pH = 7.4): -2.486146
• Log P: -2.478967
• Molar Refractivity: 79.0647 cm^3
• Polarizability: 28.542185 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.7494783

PROPERTIES

Product Information

• Purity: 98%