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

• ChemBase ID: 250112
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: C12(N(c3c(C(=O)N1C)cccc3)C(=O)CC2)C(=O)O
• Canonical SMILES: O=C1c2ccccc2N2C(N1C)(CCC2=O)C(=O)O
• InChI: InChI=1S/C13H12N2O4/c1-14-11(17)8-4-2-3-5-9(8)15-10(16)6-7-13(14,15)12(18)19/h2-5H,6-7H2,1H3,(H,18,19)
• InChIKey: PXMULXKTJMAYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339240
• PubChem SID: 164306022
• PubChem CID: 16226711

CALCULATED PROPERTIES

• Acid pKa: 3.018404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9034462
• LogD (pH = 7.4): -2.9300296
• Log P: 0.542338
• Molar Refractivity: 65.0254 cm^3
• Polarizability: 24.573353 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 1.282

Product Information

• Purity: 95%