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

• ChemBase ID: 40520
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: c1(c(n2cccc2)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1n1cccc1
• InChI: InChI=1S/C10H9NO2S/c1-13-10(12)9-8(4-7-14-9)11-5-2-3-6-11/h2-7H,1H3
• InChIKey: FYNQCKPHPLFYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-pyrrol-1-yl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(pyrrol-1-yl)thiophene-2-carboxylate
• Synonyms: Methyl 3-(1H-pyrrol-1-yl)-2-thiophenecarboxylate; methyl 3-(1H-pyrrol-1-yl)thiophene-2-carboxylate; 3-(1-Pyrrolyl)thiophene-2-carboxylic acid methyl ester; Methyl 3-(1-pyrrolyl)thiophene-2-carboxylate; 3-(1-吡咯)噻吩-2-甲酸甲酯

Database IDs

• CAS Number: 74772-16-0
• MDL Number: MFCD00053052
• Beilstein Number: 4679860
• PubChem SID: 162045283
• PubChem CID: 522560

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8511229
• LogD (pH = 7.4): 2.8511229
• Log P: 2.8511229
• Molar Refractivity: 64.7256 cm^3
• Polarizability: 21.398575 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63°C; 63 - 64 °C; 63-64°C

Safety Information

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

Product Information

• Purity: >95%; 97%