ethyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 26301
• Molecular Formular: C13H19NO2S
• Molecular Mass: 253.36046
• Monoisotopic Mass: 253.11364985
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCC(C2)CC
• InChI: InChI=1S/C13H19NO2S/c1-3-8-5-6-9-10(7-8)17-12(14)11(9)13(15)16-4-2/h8H,3-7,14H2,1-2H3
• InChIKey: KECVYBAUBFEMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate; 2-Amino-6-ethyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD00442833
• PubChem SID: 160989608
• PubChem CID: 610241

CALCULATED PROPERTIES

• Acid pKa: 18.592443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.417324
• LogD (pH = 7.4): 4.417324
• Log P: 4.417324
• Molar Refractivity: 70.3679 cm^3
• Polarizability: 26.56695 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 5.012

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%