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

• ChemBase ID: 21523
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3
• InChIKey: CDYVTVLXEWMCHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate; Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate; Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate; 2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester; 2-氨基-4,5,6,7-四氢苯并[b]噻酚-3-羧酸乙酯

Database IDs

• CAS Number: 4506-71-2
• EC Number: 224-823-1
• MDL Number: MFCD00005862
• PubChem SID: 24849798; 160984830
• PubChem CID: 78262

CALCULATED PROPERTIES

• Acid pKa: 18.617384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6857364
• LogD (pH = 7.4): 3.6857364
• Log P: 3.6857364
• Molar Refractivity: 61.2183 cm^3
• Polarizability: 22.899784 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C; 114-116 °C(lit.); 115 - 116 °C
• Hydrophobicity(logP): 3.964

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Pharmacology Properties

• Gene Information: human ... ADORA1(134)

Product Information

• Purity: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C11H15NO2S

DETAILS

Sigma Aldrich - 159182

Packaging
1, 10 g in glass bottle