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

• ChemBase ID: 29871
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: c1(c(cc(s1)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1N)C
• InChI: InChI=1S/C7H9NO2S/c1-4-3-5(8)6(11-4)7(9)10-2/h3H,8H2,1-2H3
• InChIKey: FVKMOPIFLCMZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76575-71-8
• MDL Number: MFCD00130095
• PubChem SID: 160993178
• PubChem CID: 818952

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.356539
• LogD (pH = 7.4): 2.356539
• Log P: 2.356539
• Molar Refractivity: 44.7299 cm^3
• Polarizability: 16.368122 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%