3-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}propanoic acid

• ChemBase ID: 60080
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: N1(C(=O)c2c(C1=O)ccnc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)c2c(C1=O)cncc2
• InChI: InChI=1S/C10H8N2O4/c13-8(14)2-4-12-9(15)6-1-3-11-5-7(6)10(12)16/h1,3,5H,2,4H2,(H,13,14)
• InChIKey: RTBDUTALJIAXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{1,3-dioxopyrrolo[3,4-c]pyridin-2-yl}propanoic acid
• Synonyms: 3-(1,3-Dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)propanoic acid; 3-(1,3-dioxo-1H-pyrrolo[3,4-c]pyridin-2(3H)-yl)propanoic acid

Database IDs

• MDL Number: MFCD03767403
• PubChem SID: 162025821
• PubChem CID: 712563

CALCULATED PROPERTIES

• Acid pKa: 3.220149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.899968
• LogD (pH = 7.4): -4.037682
• Log P: -0.8641004
• Molar Refractivity: 52.8386 cm^3
• Polarizability: 19.459984 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false