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

• ChemBase ID: 262858
• Molecular Formular: C10H8BrN3S
• Molecular Mass: 282.15962
• Monoisotopic Mass: 280.96223027
• SMILES: n1c(csc1CC#N)c1ccncc1.Br
• Canonical SMILES: N#CCc1scc(n1)c1ccncc1.Br
• InChI: InChI=1S/C10H7N3S.BrH/c11-4-1-10-13-9(7-14-10)8-2-5-12-6-3-8;/h2-3,5-7H,1H2;1H
• InChIKey: VSHKSFZUNWBHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195898
• PubChem SID: 164318768
• PubChem CID: 45792176

CALCULATED PROPERTIES

• Acid pKa: 11.070252
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5101128
• LogD (pH = 7.4): 1.5204562
• Log P: 1.5206839
• Molar Refractivity: 53.6378 cm^3
• Polarizability: 21.67583 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.596

Product Information

• Purity: 95%