methyl 4-methyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 802866
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: [nH]1cc(c(c1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]cc1C
• InChI: InChI=1S/C7H9NO2/c1-5-3-8-4-6(5)7(9)10-2/h3-4,8H,1-2H3
• InChIKey: CXMYWJRJTQUXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 4-methyl-1H-pyrrole-3-carboxylate
• Synonyms: METHYL 4-METHYL-1H-PYRROLE-3-CARBOXYLATE

Database IDs

• CAS Number: 40318-15-8

CALCULATED PROPERTIES

• Acid pKa: 14.719389
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5700283
• LogD (pH = 7.4): 1.5700283
• Log P: 1.5700283
• Molar Refractivity: 37.8833 cm^3
• Polarizability: 14.2421 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%