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

• ChemBase ID: 250008
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: C12(N(c3c(C(=O)N1C(C)C)cccc3)C(=O)CC2)C(=O)O
• Canonical SMILES: O=C1CCC2(N1c1ccccc1C(=O)N2C(C)C)C(=O)O
• InChI: InChI=1S/C15H16N2O4/c1-9(2)16-13(19)10-5-3-4-6-11(10)17-12(18)7-8-15(16,17)14(20)21/h3-6,9H,7-8H2,1-2H3,(H,20,21)
• InChIKey: YVNHTODGGPESGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07329918
• PubChem SID: 164305918
• PubChem CID: 4962861

CALCULATED PROPERTIES

• Acid pKa: 3.1868181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9739609
• LogD (pH = 7.4): -2.1320148
• Log P: 1.315721
• Molar Refractivity: 74.1928 cm^3
• Polarizability: 28.223396 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 110°C
• Hydrophobicity(logP): 2.12

Product Information

• Purity: 95%