4-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile

• ChemBase ID: 265598
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: c1(nc(cs1)C)Nc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Nc1scc(n1)C
• InChI: InChI=1S/C11H9N3S/c1-8-7-15-11(13-8)14-10-4-2-9(6-12)3-5-10/h2-5,7H,1H3,(H,13,14)
• InChIKey: FWESEHNUSFUSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile
• IUPAC Traditional name: 4-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile
• Synonyms: 4-[(4-methyl-1,3-thiazol-2-yl)amino]benzonitrile

Database IDs

• MDL Number: MFCD11135568
• PubChem SID: 164321508
• PubChem CID: 28411248

CALCULATED PROPERTIES

• Acid pKa: 12.959344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7408152
• LogD (pH = 7.4): 2.7436433
• Log P: 2.7436807
• Molar Refractivity: 59.539 cm^3
• Polarizability: 22.416561 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.14

Product Information

• Purity: 95%