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

• ChemBase ID: 255512
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: C12(N(c3c(C(=O)N1CCC(=O)O)cccc3)C(=O)CC2)C
• Canonical SMILES: OC(=O)CCN1C(=O)c2ccccc2N2C1(C)CCC2=O
• InChI: InChI=1S/C15H16N2O4/c1-15-8-6-12(18)17(15)11-5-3-2-4-10(11)14(21)16(15)9-7-13(19)20/h2-5H,6-9H2,1H3,(H,19,20)
• InChIKey: UUYRHARWXBHZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971612
• PubChem SID: 164311422
• PubChem CID: 42953286

CALCULATED PROPERTIES

• Acid pKa: 3.9506674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0681765
• LogD (pH = 7.4): -2.6979537
• Log P: 0.48872808
• Molar Refractivity: 74.4888 cm^3
• Polarizability: 28.22389 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.885

Product Information

• Purity: 95%