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

• ChemBase ID: 59930
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: N1(C(=O)c2c(C1=O)nccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)c2c(C1=O)nccc2
• InChI: InChI=1S/C11H10N2O4/c14-8(15)4-2-6-13-10(16)7-3-1-5-12-9(7)11(13)17/h1,3,5H,2,4,6H2,(H,14,15)
• InChIKey: DAZKEGWEWOTAMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11108868
• PubChem SID: 162064693
• PubChem CID: 10754641

CALCULATED PROPERTIES

• Acid pKa: 3.365525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0317895
• LogD (pH = 7.4): -3.322495
• Log P: 0.08893425
• Molar Refractivity: 57.2216 cm^3
• Polarizability: 21.278088 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false