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

• ChemBase ID: 26297
• Molecular Formular: C12H17NO3S
• Molecular Mass: 255.33328
• Monoisotopic Mass: 255.09291441
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C12H17NO3S/c1-15-6-7-16-12(14)10-8-4-2-3-5-9(8)17-11(10)13/h2-7,13H2,1H3
• InChIKey: UIUDQLUISITCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: 2-Methoxyethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01335766
• PubChem SID: 160989604
• PubChem CID: 1987747

CALCULATED PROPERTIES

• Acid pKa: 18.612226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2819529
• LogD (pH = 7.4): 3.2819529
• Log P: 3.2819529
• Molar Refractivity: 67.5132 cm^3
• Polarizability: 25.461395 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false