methyl 3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylate

• ChemBase ID: 40523
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: c1(c(C(=O)OC)scc1)n1c(ccc1C)C
• Canonical SMILES: COC(=O)c1sccc1n1c(C)ccc1C
• InChI: InChI=1S/C12H13NO2S/c1-8-4-5-9(2)13(8)10-6-7-16-11(10)12(14)15-3/h4-7H,1-3H3
• InChIKey: GPGHJQWNKOAJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylate
• Synonyms: Methyl 3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thiophenecarboxylate; methyl 3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylate

Database IDs

• CAS Number: 175137-41-4
• MDL Number: MFCD00053053
• PubChem SID: 162045286
• PubChem CID: 2777655

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.561
• LogD (pH = 7.4): 2.561
• Log P: 2.561
• Molar Refractivity: 75.025 cm^3
• Polarizability: 24.920818 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%