ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 67989
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: [nH]1c(c(cc1C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3H3
• InChIKey: IZSBSZYFPYIJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate; Ethyl 3,5-dimethylpyrrole-2-carboxylate 98%; Ethyl 3,5-dimethyl-2-pyrrolecarboxylate

Database IDs

• CAS Number: 2199-44-2
• MDL Number: MFCD00010645
• PubChem SID: 162033721; 24857370
• PubChem CID: 137477

CALCULATED PROPERTIES

• Acid pKa: 14.024979
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0463986
• LogD (pH = 7.4): 2.0463986
• Log P: 2.0463986
• Molar Refractivity: 47.6591 cm^3
• Polarizability: 17.836712 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 126°C; 125-126 °C(lit.); 125-126°C
• Boiling Point: 135-136 °C/10.5 mmHg(lit.)
• Hydrophobicity(logP): 2.652

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H13NO2

DETAILS

Sigma Aldrich - 288926

Packaging
5 g in glass bottle