2-{3a-methyl-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazolin-4-yl}acetic acid

• ChemBase ID: 255121
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: C12(N(C(=O)c3c(N1C(=O)CC2)cccc3)CC(=O)O)C
• Canonical SMILES: OC(=O)CN1C(=O)c2ccccc2N2C1(C)CCC2=O
• InChI: InChI=1S/C14H14N2O4/c1-14-7-6-11(17)16(14)10-5-3-2-4-9(10)13(20)15(14)8-12(18)19/h2-5H,6-8H2,1H3,(H,18,19)
• InChIKey: UZCYJZNYWPMFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3a-methyl-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazolin-4-yl}acetic acid
• IUPAC Traditional name: {3a-methyl-1,5-dioxo-2H,3H-pyrrolo[1,2-a]quinazolin-4-yl}acetic acid
• Synonyms: (3a-methyl-1,5-dioxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinazolin-4(5H)-yl)acetic acid

Database IDs

• MDL Number: MFCD09971439
• PubChem SID: 164311031
• PubChem CID: 42950070

CALCULATED PROPERTIES

• Acid pKa: 3.4575176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7807672
• LogD (pH = 7.4): -3.1359293
• Log P: 0.25171533
• Molar Refractivity: 69.7894 cm^3
• Polarizability: 26.397535 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.901

Product Information

• Purity: 95%