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

• ChemBase ID: 232008
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NN)cc3
• Canonical SMILES: NNC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1
• InChI: InChI=1S/C12H12N4O2/c13-15-11(17)7-3-4-8-9(6-7)14-10-2-1-5-16(10)12(8)18/h3-4,6H,1-2,5,13H2,(H,15,17)
• InChIKey: MTXWBBIHVZTPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04610258
• PubChem SID: 164287918
• PubChem CID: 2451357

CALCULATED PROPERTIES

• Acid pKa: 13.382872
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2229894
• LogD (pH = 7.4): -0.22173232
• Log P: -0.22171587
• Molar Refractivity: 68.7444 cm^3
• Polarizability: 24.085497 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): -0.487

Product Information

• Purity: 95%