2-methyl-9-oxo-4H,9H-pyrazolo[3,2-b]quinazoline-3-carbaldehyde

• ChemBase ID: 261653
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: n12c(c(c(n1)C)C=O)[nH]c1c(c2=O)cccc1
• Canonical SMILES: O=Cc1c(C)nn2c1[nH]c1ccccc1c2=O
• InChI: InChI=1S/C12H9N3O2/c1-7-9(6-16)11-13-10-5-3-2-4-8(10)12(17)15(11)14-7/h2-6,13H,1H3
• InChIKey: DKPITBLRBUXYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-9-oxo-4H,9H-pyrazolo[3,2-b]quinazoline-3-carbaldehyde
• IUPAC Traditional name: 2-methyl-9-oxo-4H-pyrazolo[3,2-b]quinazoline-3-carbaldehyde
• Synonyms: 2-methyl-9-oxo-4H,9H-pyrazolo[3,2-b]quinazoline-3-carbaldehyde

Database IDs

• MDL Number: MFCD12912946
• PubChem SID: 164317563
• PubChem CID: 45791861

CALCULATED PROPERTIES

• Acid pKa: 12.172868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1512568
• LogD (pH = 7.4): 2.1512496
• Log P: 2.1512568
• Molar Refractivity: 62.5432 cm^3
• Polarizability: 22.695595 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.516

Product Information

• Purity: 95%