6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)hexanoic acid

• ChemBase ID: 59881
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C14H16N2O4/c17-12(18)8-2-1-5-9-16-13(19)10-6-3-4-7-11(10)15-14(16)20/h3-4,6-7H,1-2,5,8-9H2,(H,15,20)(H,17,18)
• InChIKey: DVGUQZCXAITIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)hexanoic acid
• IUPAC Traditional name: 6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoic acid
• Synonyms: 6-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)hexanoic acid; 6-(2,4-Dioxo-1,4-dihydroquinazolin-3(2H)-yl)-hexanoic acid

Database IDs

• MDL Number: MFCD05027533
• PubChem SID: 162064644
• PubChem CID: 3426915

CALCULATED PROPERTIES

• Acid pKa: 3.8419511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8517285
• LogD (pH = 7.4): -0.7292337
• Log P: 2.5134182
• Molar Refractivity: 73.4138 cm^3
• Polarizability: 27.107492 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false