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

• ChemBase ID: 42219
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: c1(n(ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cccn1C
• InChI: InChI=1S/C7H9NO2/c1-8-5-3-4-6(8)7(9)10-2/h3-5H,1-2H3
• InChIKey: APHVGKYWHWFAQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 1-methylpyrrole-2-carboxylate
• Synonyms: Methyl 1-methyl-1H-pyrrole-2-carboxylate; 1-Methylpyrrole-2-carboxylic acid methyl ester; Methyl 1-methylpyrrole-2-carboxylate; 1-甲基吡咯-2-羧酸甲酯

Database IDs

• CAS Number: 37619-24-2
• EC Number: 000-000-0
• MDL Number: MFCD00052747
• Beilstein Number: 116477
• PubChem SID: 162046982
• PubChem CID: 142178

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2002841
• LogD (pH = 7.4): 1.2002841
• Log P: 1.2002841
• Molar Refractivity: 37.6163 cm^3
• Polarizability: 14.238745 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 96-98°C/15mm
• Refractive Index: 1.5220

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 99%