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

• ChemBase ID: 45052
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(c2c(sc1N)CCCC2C(=O)OCC)C#N
• Canonical SMILES: CCOC(=O)C1CCCc2c1c(C#N)c(s2)N
• InChI: InChI=1S/C12H14N2O2S/c1-2-16-12(15)7-4-3-5-9-10(7)8(6-13)11(14)17-9/h7H,2-5,14H2,1H3
• InChIKey: BHUBUJRJDMFTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylate
• IUPAC Traditional name: ethyl 2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylate
• Synonyms: Ethyl 2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylate; Ethyl 2-amino-3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophene-4-carboxylate; Ethyl 2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylate

Database IDs

• CAS Number: 175599-83-4
• MDL Number: MFCD02679242
• PubChem SID: 162049815
• PubChem CID: 383365

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.256994
• LogD (pH = 7.4): 2.256994
• Log P: 2.256994
• Molar Refractivity: 65.9236 cm^3
• Polarizability: 24.849302 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%