2-amino-4-ethoxythiophene-3-carbonitrile

• ChemBase ID: 243657
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: c1(c(scc1OCC)N)C#N
• Canonical SMILES: CCOc1csc(c1C#N)N
• InChI: InChI=1S/C7H8N2OS/c1-2-10-6-4-11-7(9)5(6)3-8/h4H,2,9H2,1H3
• InChIKey: FPLKSYDDWQIJCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethoxythiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-ethoxythiophene-3-carbonitrile
• Synonyms: 2-amino-4-ethoxythiophene-3-carbonitrile

Database IDs

• MDL Number: MFCD20702489
• PubChem SID: 164299567
• PubChem CID: 13742380

CALCULATED PROPERTIES

• Acid pKa: 18.868855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1459906
• LogD (pH = 7.4): 1.1459906
• Log P: 1.1459906
• Molar Refractivity: 43.9575 cm^3
• Polarizability: 16.349726 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%