3-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile

• ChemBase ID: 255886
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: c1(ncc(s1)Cc1cc(C#N)ccc1)N
• Canonical SMILES: N#Cc1cccc(c1)Cc1cnc(s1)N
• InChI: InChI=1S/C11H9N3S/c12-6-9-3-1-2-8(4-9)5-10-7-14-11(13)15-10/h1-4,7H,5H2,(H2,13,14)
• InChIKey: SKNZXODPOJPEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile
• IUPAC Traditional name: 3-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile
• Synonyms: 3-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile

Database IDs

• MDL Number: MFCD09051013
• PubChem SID: 164311796
• PubChem CID: 16778523

CALCULATED PROPERTIES

• Acid pKa: 17.432764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.37283
• LogD (pH = 7.4): 2.5644405
• Log P: 2.5676923
• Molar Refractivity: 60.837 cm^3
• Polarizability: 22.42078 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.678

Product Information

• Purity: 95%