methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 86319
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: [nH]1c(c(cc1C)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cc([nH]c1C)C
• InChI: InChI=1S/C8H11NO2/c1-5-4-7(6(2)9-5)8(10)11-3/h4,9H,1-3H3
• InChIKey: OQWZEJIISPYZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
• Synonyms: 2,5-Dimethylpyrrole-3-carboxylic acid methyl ester; Methyl 2,5-dimethylpyrrole-3-carboxylate; methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate; 2,5-二氯吡咯-3-羧酸甲酯

Database IDs

• CAS Number: 69687-80-5
• MDL Number: MFCD00203859
• PubChem SID: 162073435
• PubChem CID: 592729

CALCULATED PROPERTIES

• Acid pKa: 14.054415
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4557295
• LogD (pH = 7.4): 1.4557295
• Log P: 1.4557295
• Molar Refractivity: 43.1415 cm^3
• Polarizability: 16.000515 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 97%