methyl 2-amino-5-methylthiophene-3-carboxylate

• ChemBase ID: 26358
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: c1(c(sc(c1)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(sc1N)C
• InChI: InChI=1S/C7H9NO2S/c1-4-3-5(6(8)11-4)7(9)10-2/h3H,8H2,1-2H3
• InChIKey: GHPDMFBHITXJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-methylthiophene-3-carboxylate
• Synonyms: Methyl 2-amino-5-methylthiophene-3-carboxylate

Database IDs

• CAS Number: 19369-53-0
• MDL Number: MFCD01922101
• PubChem SID: 160989665
• PubChem CID: 675878

CALCULATED PROPERTIES

• Acid pKa: 18.64636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3900955
• LogD (pH = 7.4): 2.3900955
• Log P: 2.3900955
• Molar Refractivity: 44.1057 cm^3
• Polarizability: 16.378962 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%