2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}acetic acid

• ChemBase ID: 59549
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: N1(C(=O)c2c(C1=O)nccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)c2c(C1=O)nccc2
• InChI: InChI=1S/C9H6N2O4/c12-6(13)4-11-8(14)5-2-1-3-10-7(5)9(11)15/h1-3H,4H2,(H,12,13)
• InChIKey: MQQGCCZYQJJQNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}acetic acid
• IUPAC Traditional name: {5,7-dioxopyrrolo[3,4-b]pyridin-6-yl}acetic acid
• Synonyms: (5,7-Dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)acetic acid; 2-(5,7-dioxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)acetic acid; 2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}acetic acid

Database IDs

• MDL Number: MFCD09996828
• PubChem SID: 162064312
• PubChem CID: 14430298

CALCULATED PROPERTIES

• Acid pKa: 2.642984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.211681
• LogD (pH = 7.4): -3.9413
• Log P: -0.43673968
• Molar Refractivity: 47.7672 cm^3
• Polarizability: 17.656666 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.22

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%