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

• ChemBase ID: 236184
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c12C(=O)NCc2cnc(c1N)C
• Canonical SMILES: O=C1NCc2c1c(N)c(nc2)C
• InChI: InChI=1S/C8H9N3O/c1-4-7(9)6-5(2-10-4)3-11-8(6)12/h2H,3,9H2,1H3,(H,11,12)
• InChIKey: ZRTWKTFEWYRXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-6-methyl-1H,2H,3H-pyrrolo[3,4-c]pyridin-1-one
• IUPAC Traditional name: 7-amino-6-methyl-2H,3H-pyrrolo[3,4-c]pyridin-1-one
• Synonyms: 7-amino-6-methyl-1H,2H,3H-pyrrolo[3,4-c]pyridin-1-one

Database IDs

• MDL Number: MFCD18836884
• PubChem SID: 164292094
• PubChem CID: 224653

CALCULATED PROPERTIES

• Acid pKa: 13.996688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48498487
• LogD (pH = 7.4): -0.4666777
• Log P: -0.46643874
• Molar Refractivity: 45.7227 cm^3
• Polarizability: 16.307018 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.251

Product Information

• Purity: 95%