3,4-diethyl 1H-pyrrole-3,4-dicarboxylate

• ChemBase ID: 146016
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: CCOC(=O)c1c[nH]cc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]cc1C(=O)OCC
• InChI: InChI=1S/C10H13NO4/c1-3-14-9(12)7-5-11-6-8(7)10(13)15-4-2/h5-6,11H,3-4H2,1-2H3
• InChIKey: QKXBVVVYILIRDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethyl 1H-pyrrole-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-diethyl 1H-pyrrole-3,4-dicarboxylate
• Synonyms: Diethyl 3,4-pyrroledicarboxylate; 3,4-吡咯二羧酸二乙酯

Database IDs

• CAS Number: 41969-71-5
• MDL Number: MFCD00192033
• PubChem SID: 162240216; 24864505
• PubChem CID: 688199

CALCULATED PROPERTIES

• Acid pKa: 9.652772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7736696
• LogD (pH = 7.4): 1.7713072
• Log P: 1.7736998
• Molar Refractivity: 54.3646 cm^3
• Polarizability: 20.64172 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H13NO4

DETAILS

Sigma Aldrich - 393207

Packaging
5 g in glass bottle