methyl 3-(dimethylamino)thiophene-2-carboxylate

• ChemBase ID: 74175
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: s1ccc(c1C(=O)OC)N(C)C
• Canonical SMILES: COC(=O)c1sccc1N(C)C
• InChI: InChI=1S/C8H11NO2S/c1-9(2)6-4-5-12-7(6)8(10)11-3/h4-5H,1-3H3
• InChIKey: WHIJVPBRMXNSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(dimethylamino)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(dimethylamino)thiophene-2-carboxylate
• Synonyms: Methyl 3-N,N-dimethylaminothiophene-2-carboxylate

Database IDs

• MDL Number: MFCD01763632
• PubChem SID: 162039094
• PubChem CID: 2736866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.997648
• LogD (pH = 7.4): 1.997648
• Log P: 1.997648
• Molar Refractivity: 49.4018 cm^3
• Polarizability: 18.269705 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-135°C/0.7mm

Safety Information

• Storage Warning: Irritant