methyl 3-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 288805
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: COC(=O)c1c(C)cc[nH]1
• Canonical SMILES: COC(=O)c1[nH]ccc1C
• InChI: InChI=1S/C7H9NO2/c1-5-3-4-8-6(5)7(9)10-2/h3-4,8H,1-2H3
• InChIKey: YYBQAWKPLZMZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 3-methyl-1H-pyrrole-2-carboxylate
• Synonyms: Methyl 3-methyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 40611-69-6
• PubChem SID: 180674336
• PubChem CID: 24271768

CALCULATED PROPERTIES

• Acid pKa: 13.777262
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4900295
• LogD (pH = 7.4): 1.4900292
• Log P: 1.4900295
• Molar Refractivity: 37.7608 cm^3
• Polarizability: 14.242218 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%