methyl 5-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 292683
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: COC(=O)c1ccc(C)[nH]1
• Canonical SMILES: COC(=O)c1ccc([nH]1)C
• InChI: InChI=1S/C7H9NO2/c1-5-3-4-6(8-5)7(9)10-2/h3-4,8H,1-2H3
• InChIKey: CQYALQAMQXUBRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 5-methyl-1H-pyrrole-2-carboxylate
• Synonyms: Methyl 5-methyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 1194-97-4
• PubChem SID: 180678214
• PubChem CID: 281459

CALCULATED PROPERTIES

• Acid pKa: 12.904255
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1761693
• LogD (pH = 7.4): 1.1761682
• Log P: 1.1761694
• Molar Refractivity: 37.8693 cm^3
• Polarizability: 14.241793 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%