9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid

• ChemBase ID: 232085
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)O)cc3
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1
• InChI: InChI=1S/C12H10N2O3/c15-11-8-4-3-7(12(16)17)6-9(8)13-10-2-1-5-14(10)11/h3-4,6H,1-2,5H2,(H,16,17)
• InChIKey: OAPMUFFGYRXTNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid
• IUPAC Traditional name: 9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid
• Synonyms: 9-Oxo-1,2,3,9-tetrahydro-pyrrolo[2,1-b]quinazoline-6-carboxylic acid

Database IDs

• CAS Number: 55762-24-8
• MDL Number: MFCD04621696
• PubChem SID: 164287995
• PubChem CID: 2394026

CALCULATED PROPERTIES

• Acid pKa: 3.5838637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0831585
• LogD (pH = 7.4): -2.4849765
• Log P: 0.6598442
• Molar Refractivity: 62.4381 cm^3
• Polarizability: 22.169722 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 354 - 356°C
• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%