7-methyl-1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one

• ChemBase ID: 289188
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: O=C1Cc2nccc(C)c2N1
• Canonical SMILES: O=C1Cc2c(N1)c(C)ccn2
• InChI: InChI=1S/C8H8N2O/c1-5-2-3-9-6-4-7(11)10-8(5)6/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: RPQWKYDZGOEUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one
• IUPAC Traditional name: 7-methyl-1H,3H-pyrrolo[3,2-b]pyridin-2-one
• Synonyms: 7-Methyl-1H-pyrrolo[3,2-b]pyridin-2(3H)-one

Database IDs

• CAS Number: 56057-25-1
• PubChem SID: 180674719
• PubChem CID: 12215972

CALCULATED PROPERTIES

• Acid pKa: 11.9495945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71303916
• LogD (pH = 7.4): 0.75309944
• Log P: 0.7536495
• Molar Refractivity: 42.0972 cm^3
• Polarizability: 15.348587 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%