ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

• ChemBase ID: 21865
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: c1(c(sc(c1C)C(=O)OCC)N)C#N
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C#N)N
• InChI: InChI=1S/C9H10N2O2S/c1-3-13-9(12)7-5(2)6(4-10)8(11)14-7/h3,11H2,1-2H3
• InChIKey: NCCMCRFYSZRBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
• Synonyms: ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate; Ethyl 5-amino-4-cyano-3-methyl-2-thiophenecarboxylate; 5-Amino-4-cyano-3-methyl-thiophene-2-carboxylic acid ethyl ester

Database IDs

• CAS Number: 23903-46-0
• MDL Number: MFCD00463473
• PubChem SID: 160985172
• PubChem CID: 610877

CALCULATED PROPERTIES

• Acid pKa: 17.35083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9529997
• LogD (pH = 7.4): 1.9529997
• Log P: 1.9529997
• Molar Refractivity: 54.3449 cm^3
• Polarizability: 20.073008 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 2.021

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%