4-(furan-2-ylmethyl)-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid

• ChemBase ID: 249734
• Molecular Formular: C17H14N2O5
• Molecular Mass: 326.30346
• Monoisotopic Mass: 326.09027156
• SMILES: C12(N(c3c(C(=O)N1Cc1occc1)cccc3)C(=O)CC2)C(=O)O
• Canonical SMILES: O=C1c2ccccc2N2C(N1Cc1ccco1)(CCC2=O)C(=O)O
• InChI: InChI=1S/C17H14N2O5/c20-14-7-8-17(16(22)23)18(10-11-4-3-9-24-11)15(21)12-5-1-2-6-13(12)19(14)17/h1-6,9H,7-8,10H2,(H,22,23)
• InChIKey: VYRSDMYXIBQWTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07324811
• PubChem SID: 164305644
• PubChem CID: 4962637

CALCULATED PROPERTIES

• Acid pKa: 3.3628004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7960474
• LogD (pH = 7.4): -2.0849645
• Log P: 1.3270577
• Molar Refractivity: 82.0289 cm^3
• Polarizability: 31.03768 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.218

Product Information

• Purity: 95%