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

• ChemBase ID: 250076
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: C12(N(c3c(C(=O)N1CCCC)cccc3)C(=O)CC2)C(=O)O
• Canonical SMILES: CCCCN1C(=O)c2ccccc2N2C1(CCC2=O)C(=O)O
• InChI: InChI=1S/C16H18N2O4/c1-2-3-10-17-14(20)11-6-4-5-7-12(11)18-13(19)8-9-16(17,18)15(21)22/h4-7H,2-3,8-10H2,1H3,(H,21,22)
• InChIKey: HSFOCLWWAFICIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339181
• PubChem SID: 164305986
• PubChem CID: 16226705

CALCULATED PROPERTIES

• Acid pKa: 3.2602937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35424787
• LogD (pH = 7.4): -1.5679791
• Log P: 1.866237
• Molar Refractivity: 78.899 cm^3
• Polarizability: 30.051773 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.869

Product Information

• Purity: 95%