methyl 4-aminothiophene-3-carboxylate

• ChemBase ID: 81676
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: s1cc(c(c1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cscc1N
• InChI: InChI=1S/C6H7NO2S/c1-9-6(8)4-2-10-3-5(4)7/h2-3H,7H2,1H3
• InChIKey: BUFZZXCVOFBHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-aminothiophene-3-carboxylate
• IUPAC Traditional name: methyl 4-aminothiophene-3-carboxylate
• Synonyms: Methyl 4-aminothiophene-3-carboxylate

Database IDs

• CAS Number: 69363-85-5
• MDL Number: MFCD00130102
• PubChem SID: 162068795
• PubChem CID: 2777610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5782387
• LogD (pH = 7.4): 1.5782387
• Log P: 1.5782387
• Molar Refractivity: 39.8895 cm^3
• Polarizability: 14.6155815 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%