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

• ChemBase ID: 249385
• Molecular Formular: C19H16N2O4
• Molecular Mass: 336.34134
• Monoisotopic Mass: 336.111007
• SMILES: C12(N(c3c(C(=O)N1Cc1ccccc1)cccc3)C(=O)CC2)C(=O)O
• Canonical SMILES: O=C1c2ccccc2N2C(N1Cc1ccccc1)(CCC2=O)C(=O)O
• InChI: InChI=1S/C19H16N2O4/c22-16-10-11-19(18(24)25)20(12-13-6-2-1-3-7-13)17(23)14-8-4-5-9-15(14)21(16)19/h1-9H,10-12H2,(H,24,25)
• InChIKey: MTCHGDJCSLRYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655760
• PubChem SID: 164305295
• PubChem CID: 4962334

CALCULATED PROPERTIES

• Acid pKa: 3.2211413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.009395826
• LogD (pH = 7.4): -1.1748388
• Log P: 2.2668111
• Molar Refractivity: 89.638 cm^3
• Polarizability: 34.084362 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.042

Product Information

• Purity: 95%