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

• ChemBase ID: 54322
• Molecular Formular: C7H4N2O2
• Molecular Mass: 148.11886
• Monoisotopic Mass: 148.02727738
• SMILES: c1cncc2c1C(=O)NC2=O
• Canonical SMILES: O=C1NC(=O)c2c1cncc2
• InChI: InChI=1S/C7H4N2O2/c10-6-4-1-2-8-3-5(4)7(11)9-6/h1-3H,(H,9,10,11)
• InChIKey: SJSABZBUTDSWMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione
• IUPAC Traditional name: 2H-pyrrolo[3,4-c]pyridine-1,3-dione
• Synonyms: 3,4-Pyridinedicarboximide; 1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione; Pyridine-3,4-dicarboximide; 3,4-Pyridinedicarboximide; 1H-Pyrrolo[3,4-c]pyridine-1,3(2H)-dione; Cinchomeronimide; 2,3-Dihydro-1,3-dioxo-1H-pyrrolo[3,4-c]pyridine; Pyridine-3,4-dicarboximide 99%; 吡啶-3,4-二甲酰亚胺

Database IDs

• CAS Number: 4664-01-1
• MDL Number: MFCD00013439
• PubChem SID: 24859385; 162059085
• PubChem CID: 72926

CALCULATED PROPERTIES

• Acid pKa: 7.9109817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.526072
• LogD (pH = 7.4): -0.6394931
• Log P: -0.5242494
• Molar Refractivity: 37.1579 cm^3
• Polarizability: 13.3265085 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-232°C; 231 - 233°C; 232-235 °C(lit.); 232-235°C
• Hydrophobicity(logP): 0.632

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• RTECS: US7966000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H4N2O2

DETAILS

Sigma Aldrich - 328588

Packaging
5 g in glass bottle