2-phenyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine

• ChemBase ID: 116150
• Molecular Formular: C12H12N2S
• Molecular Mass: 216.30208
• Monoisotopic Mass: 216.07211939
• SMILES: n1c(sc2c1CCNC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc2c(s1)CNCC2
• InChI: InChI=1S/C12H12N2S/c1-2-4-9(5-3-1)12-14-10-6-7-13-8-11(10)15-12/h1-5,13H,6-8H2
• InChIKey: ZWIKGWINLWHWRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine
• IUPAC Traditional name: 2-phenyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine
• Synonyms: 2-phenyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine

Database IDs

• MDL Number: MFCD09702700
• PubChem SID: 162101563
• PubChem CID: 22337487

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4362121
• LogD (pH = 7.4): 1.2122045
• Log P: 2.417309
• Molar Refractivity: 72.1319 cm^3
• Polarizability: 24.624058 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.186

Product Information

• Purity: 95+%