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

• ChemBase ID: 249882
• Molecular Formular: C15H16N2O5
• Molecular Mass: 304.29794
• Monoisotopic Mass: 304.10592162
• SMILES: C12(N(c3c(C(=O)N1CCOC)cccc3)C(=O)CC2)C(=O)O
• Canonical SMILES: COCCN1C(=O)c2ccccc2N2C1(CCC2=O)C(=O)O
• InChI: InChI=1S/C15H16N2O5/c1-22-9-8-16-13(19)10-4-2-3-5-11(10)17-12(18)6-7-15(16,17)14(20)21/h2-5H,6-9H2,1H3,(H,20,21)
• InChIKey: ARJDRISVIVWBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07325395
• PubChem SID: 164305792
• PubChem CID: 4962768

CALCULATED PROPERTIES

• Acid pKa: 3.102599
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8728697
• LogD (pH = 7.4): -2.9657073
• Log P: 0.49536252
• Molar Refractivity: 76.0689 cm^3
• Polarizability: 28.96614 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.467

Product Information

• Purity: 95%