4,6-diamino-1-(4-chlorophenyl)-2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile

• ChemBase ID: 229780
• Molecular Formular: C14H10ClN5O
• Molecular Mass: 299.7151
• Monoisotopic Mass: 299.05738765
• SMILES: c12c(c(c(c(n2)N)C#N)N)CC(=O)N1c1ccc(cc1)Cl
• Canonical SMILES: N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccc(cc1)Cl
• InChI: InChI=1S/C14H10ClN5O/c15-7-1-3-8(4-2-7)20-11(21)5-9-12(17)10(6-16)13(18)19-14(9)20/h1-4H,5H2,(H4,17,18,19)
• InChIKey: ZQQWVUWHBYAWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diamino-1-(4-chlorophenyl)-2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• IUPAC Traditional name: 4,6-diamino-1-(4-chlorophenyl)-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• Synonyms: 4,6-Diamino-1-(4-chloro-phenyl)-2-oxo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

Database IDs

• CAS Number: 124476-84-2
• MDL Number: MFCD00496419
• PubChem SID: 164285690
• PubChem CID: 2106511

CALCULATED PROPERTIES

• Acid pKa: 12.068862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3567773
• LogD (pH = 7.4): 1.3674588
• Log P: 1.3676063
• Molar Refractivity: 80.8757 cm^3
• Polarizability: 29.184277 Å^3
• Polar Surface Area: 109.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%