ethyl 2-amino-4-cyclopropylthiophene-3-carboxylate

• ChemBase ID: 118630
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: c1(c(csc1N)C1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1C1CC1
• InChI: InChI=1S/C10H13NO2S/c1-2-13-10(12)8-7(6-3-4-6)5-14-9(8)11/h5-6H,2-4,11H2,1H3
• InChIKey: OUDJEFKPUDVQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-cyclopropylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-cyclopropylthiophene-3-carboxylate
• Synonyms: 2-Amino-4-cyclopropyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 120109-75-3
• MDL Number: MFCD02601797
• PubChem SID: 162098506
• PubChem CID: 673140

CALCULATED PROPERTIES

• Acid pKa: 17.832836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.882326
• LogD (pH = 7.4): 2.882326
• Log P: 2.882326
• Molar Refractivity: 56.1866 cm^3
• Polarizability: 21.145573 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Partition Coefficient: 1.235
• Hydrophobicity(logP): 3.335

Product Information

• Purity: 95%; 95+%