ethyl 2-amino-4-cyclohexylthiophene-3-carboxylate

• ChemBase ID: 232077
• Molecular Formular: C13H19NO2S
• Molecular Mass: 253.36046
• Monoisotopic Mass: 253.11364985
• SMILES: c1(c(csc1N)C1CCCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1C1CCCCC1
• InChI: InChI=1S/C13H19NO2S/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9/h8-9H,2-7,14H2,1H3
• InChIKey: WYJCNFXJKNFUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621449
• PubChem SID: 164287987
• PubChem CID: 2393448

CALCULATED PROPERTIES

• Acid pKa: 17.832914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.216032
• LogD (pH = 7.4): 4.216032
• Log P: 4.216032
• Molar Refractivity: 69.9896 cm^3
• Polarizability: 26.644896 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 5.012

Product Information

• Purity: 95%