2-amino-5,5,7,7-tetramethyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile

• ChemBase ID: 231761
• Molecular Formular: C12H17N3S
• Molecular Mass: 235.34848
• Monoisotopic Mass: 235.11431856
• SMILES: c1(c2c(sc1N)C(NC(C2)(C)C)(C)C)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CC(C)(C)NC2(C)C
• InChI: InChI=1S/C12H17N3S/c1-11(2)5-7-8(6-13)10(14)16-9(7)12(3,4)15-11/h15H,5,14H2,1-4H3
• InChIKey: BIQIPEZBYIQBPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,5,7,7-tetramethyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-5,5,7,7-tetramethyl-4H,6H-thieno[2,3-c]pyridine-3-carbonitrile
• Synonyms: 2-Amino-5,5,7,7-tetramethyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD00499047
• PubChem SID: 164287671
• PubChem CID: 790234

CALCULATED PROPERTIES

• Acid pKa: 19.254961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0329064
• LogD (pH = 7.4): 0.30758888
• Log P: 2.071834
• Molar Refractivity: 67.2014 cm^3
• Polarizability: 25.55473 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.272

Product Information

• Purity: 95%