4-ethyl-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid

• ChemBase ID: 250229
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: C12(N(c3c(C(=O)N1CC)cccc3)C(=O)CC2)C(=O)O
• Canonical SMILES: CCN1C(=O)c2ccccc2N2C1(CCC2=O)C(=O)O
• InChI: InChI=1S/C14H14N2O4/c1-2-15-12(18)9-5-3-4-6-10(9)16-11(17)7-8-14(15,16)13(19)20/h3-6H,2,7-8H2,1H3,(H,19,20)
• InChIKey: HXZUMCQWWOGJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid
• IUPAC Traditional name: 4-ethyl-1,5-dioxo-2H,3H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid
• Synonyms: 4-ethyl-1,5-dioxo-2,3,4,5-tetrahydropyrrolo[1,2-a]quinazoline-3a(1H)-carboxylic acid

Database IDs

• MDL Number: MFCD07343866
• PubChem SID: 164306139
• PubChem CID: 16226729

CALCULATED PROPERTIES

• Acid pKa: 3.1068268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4651669
• LogD (pH = 7.4): -2.5613055
• Log P: 0.89914596
• Molar Refractivity: 69.774 cm^3
• Polarizability: 26.397154 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%