2-(2-hydroxyethyl)-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione

• ChemBase ID: 281126
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: N1(C(=O)c2c(C1=O)ccnc2)CCO
• Canonical SMILES: OCCN1C(=O)c2c(C1=O)cncc2
• InChI: InChI=1S/C9H8N2O3/c12-4-3-11-8(13)6-1-2-10-5-7(6)9(11)14/h1-2,5,12H,3-4H2
• InChIKey: ITFZLVNLVANCEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione
• IUPAC Traditional name: 2-(2-hydroxyethyl)pyrrolo[3,4-c]pyridine-1,3-dione
• Synonyms: 2-(2-hydroxyethyl)-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione

Database IDs

• MDL Number: MFCD18326928
• PubChem SID: 180666657
• PubChem CID: 341719

CALCULATED PROPERTIES

• Acid pKa: 15.55345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99077034
• LogD (pH = 7.4): -0.9906765
• Log P: -0.99067533
• Molar Refractivity: 48.3469 cm^3
• Polarizability: 17.65031 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): -0.426

Product Information

• Purity: 95%