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

• ChemBase ID: 255719
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: C12(N(c3c(C(=O)N1CCCC(=O)O)cccc3)C(=O)CC2)C
• Canonical SMILES: OC(=O)CCCN1C(=O)c2ccccc2N2C1(C)CCC2=O
• InChI: InChI=1S/C16H18N2O4/c1-16-9-8-13(19)18(16)12-6-3-2-5-11(12)15(22)17(16)10-4-7-14(20)21/h2-3,5-6H,4,7-10H2,1H3,(H,20,21)
• InChIKey: CDGSPWQKWAKHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971667
• PubChem SID: 164311629
• PubChem CID: 42955496

CALCULATED PROPERTIES

• Acid pKa: 3.9891474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.742525
• LogD (pH = 7.4): -2.3878784
• Log P: 0.7773893
• Molar Refractivity: 79.2438 cm^3
• Polarizability: 30.052248 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.103

Product Information

• Purity: 95%