2-amino-5-phenylthiophene-3-carbonitrile

• ChemBase ID: 260459
• Molecular Formular: C11H8N2S
• Molecular Mass: 200.25962
• Monoisotopic Mass: 200.04081927
• SMILES: c1(c(sc(c1)c1ccccc1)N)C#N
• Canonical SMILES: N#Cc1cc(sc1N)c1ccccc1
• InChI: InChI=1S/C11H8N2S/c12-7-9-6-10(14-11(9)13)8-4-2-1-3-5-8/h1-6H,13H2
• InChIKey: WEAZGHUZIQFNLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-phenylthiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-phenylthiophene-3-carbonitrile
• Synonyms: 2-amino-5-phenylthiophene-3-carbonitrile

Database IDs

• MDL Number: MFCD06803446
• PubChem SID: 164316369
• PubChem CID: 15680118

CALCULATED PROPERTIES

• Acid pKa: 19.545414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5907855
• LogD (pH = 7.4): 2.5907855
• Log P: 2.5907855
• Molar Refractivity: 57.666 cm^3
• Polarizability: 22.919506 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.762

Product Information

• Purity: 95%