ethyl 2-(1H-pyrrol-1-yl)pyrimidine-5-carboxylate

• ChemBase ID: 43326
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(n2cccc2)ncc(C(=O)OCC)cn1
• Canonical SMILES: CCOC(=O)c1cnc(nc1)n1cccc1
• InChI: InChI=1S/C11H11N3O2/c1-2-16-10(15)9-7-12-11(13-8-9)14-5-3-4-6-14/h3-8H,2H2,1H3
• InChIKey: YMCUWNGMIUGWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1H-pyrrol-1-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(pyrrol-1-yl)pyrimidine-5-carboxylate
• Synonyms: 5-(Ethoxycarbonyl)-2-(1H-pyrrol-1-yl)pyrimidine; 1-[5-(Ethoxycarbonyl)pyrimidin-2-yl]-1H-pyrrole; Ethyl 2-(1H-pyrrol-1-yl)pyrimidine-5-carboxylate; Ethyl 2-(1H-pyrrol-1-yl)-5-pyrimidinecarboxylate

Database IDs

• MDL Number: MFCD12025890
• PubChem SID: 162048089
• PubChem CID: 40148077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5989994
• LogD (pH = 7.4): 1.599
• Log P: 1.599
• Molar Refractivity: 69.1946 cm^3
• Polarizability: 22.145088 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%