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

• ChemBase ID: 249608
• Molecular Formular: C15H14N2O4
• Molecular Mass: 286.28266
• Monoisotopic Mass: 286.09535694
• SMILES: C12(N(C(=O)c3c(N1C(=O)CC2)cccc3)C1CC1)C(=O)O
• Canonical SMILES: O=C1CCC2(N1c1ccccc1C(=O)N2C1CC1)C(=O)O
• InChI: InChI=1S/C15H14N2O4/c18-12-7-8-15(14(20)21)16(9-5-6-9)13(19)10-3-1-2-4-11(10)17(12)15/h1-4,9H,5-8H2,(H,20,21)
• InChIKey: LHSNRGLXMNVPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06687787
• PubChem SID: 164305518
• PubChem CID: 4962525

CALCULATED PROPERTIES

• Acid pKa: 3.0783803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3827556
• LogD (pH = 7.4): -2.4566145
• Log P: 1.0079025
• Molar Refractivity: 72.2366 cm^3
• Polarizability: 27.513351 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.546

Product Information

• Purity: 95%