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

• ChemBase ID: 268618
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: N1(C(=O)c2c(C1=O)nccc2)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)c2c(C1=O)nccc2
• InChI: InChI=1S/C10H8N2O4/c1-16-7(13)5-12-9(14)6-3-2-4-11-8(6)10(12)15/h2-4H,5H2,1H3
• InChIKey: LEVQDJZBFIXLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}acetate
• IUPAC Traditional name: methyl 2-{5,7-dioxopyrrolo[3,4-b]pyridin-6-yl}acetate
• Synonyms: methyl 2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}acetate

Database IDs

• MDL Number: MFCD16622160
• PubChem SID: 164324528
• PubChem CID: 10751380

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.29084623
• LogD (pH = 7.4): -0.29084563
• Log P: -0.29084563
• Molar Refractivity: 52.5363 cm^3
• Polarizability: 19.696838 Å^3
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.172

Product Information

• Purity: 95%