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

• ChemBase ID: 249829
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: C12(N(c3c(C(=O)N1CCC)cccc3)C(=O)CC2)C(=O)O
• Canonical SMILES: CCCN1C(=O)c2ccccc2N2C1(CCC2=O)C(=O)O
• InChI: InChI=1S/C15H16N2O4/c1-2-9-16-13(19)10-5-3-4-6-11(10)17-12(18)7-8-15(16,17)14(20)21/h3-6H,2,7-9H2,1H3,(H,20,21)
• InChIKey: FNKUDYMECHKSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323308
• PubChem SID: 164305739
• PubChem CID: 4962720

CALCULATED PROPERTIES

• Acid pKa: 3.187212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8676486
• LogD (pH = 7.4): -2.0260007
• Log P: 1.4216684
• Molar Refractivity: 74.298 cm^3
• Polarizability: 28.223423 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.34

Product Information

• Purity: 95%