2-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]acetonitrile

• ChemBase ID: 262835
• Molecular Formular: C10H7N3S
• Molecular Mass: 201.24768
• Monoisotopic Mass: 201.03606824
• SMILES: n1c(csc1CC#N)c1ncccc1
• Canonical SMILES: N#CCc1scc(n1)c1ccccn1
• InChI: InChI=1S/C10H7N3S/c11-5-4-10-13-9(7-14-10)8-3-1-2-6-12-8/h1-3,6-7H,4H2
• InChIKey: QTYMBXHCKHKRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]acetonitrile
• Synonyms: 2-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]acetonitrile

Database IDs

• MDL Number: MFCD09938083
• PubChem SID: 164318745
• PubChem CID: 24699189

CALCULATED PROPERTIES

• Acid pKa: 11.02999
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9065124
• LogD (pH = 7.4): 1.9064323
• Log P: 1.9065342
• Molar Refractivity: 53.2658 cm^3
• Polarizability: 21.686813 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.806

Product Information

• Purity: 95%