4-methoxy-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one

• ChemBase ID: 170218
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: c1[nH]c(=O)c2c(c1OC)cc[nH]2
• Canonical SMILES: COc1c[nH]c(=O)c2c1cc[nH]2
• InChI: InChI=1S/C8H8N2O2/c1-12-6-4-10-8(11)7-5(6)2-3-9-7/h2-4,9H,1H3,(H,10,11)
• InChIKey: KZKAJMZNTBJUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one
• IUPAC Traditional name: 4-methoxy-1H,6H-pyrrolo[2,3-c]pyridin-7-one
• Synonyms: 1,6-Dihydro-4-methoxy-7H-pyrrolo[2,3-c]pyridin-7-one; 7-Hydroxy-4-methoxy-6-azaindole

Database IDs

• CAS Number: 917918-80-0
• PubChem SID: 164226128
• PubChem CID: 15986928

CALCULATED PROPERTIES

• Acid pKa: 11.129798
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.31660548
• LogD (pH = 7.4): -0.31667727
• Log P: -0.31660455
• Molar Refractivity: 44.7156 cm^3
• Polarizability: 16.218193 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Refrigerator