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

• ChemBase ID: 292803
• Molecular Formular: C13H14N2S
• Molecular Mass: 230.32866
• Monoisotopic Mass: 230.08776946
• SMILES: C(N1CCc2c(C1)scn2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCc2c(C1)scn2
• InChI: InChI=1S/C13H14N2S/c1-2-4-11(5-3-1)8-15-7-6-12-13(9-15)16-10-14-12/h1-5,10H,6-9H2
• InChIKey: HQSUSJJXHQQHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine
• IUPAC Traditional name: 5-benzyl-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridine
• Synonyms: 5-Benzyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine

Database IDs

• CAS Number: 1206248-09-0
• PubChem SID: 180678334
• PubChem CID: 70700977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.32578304
• LogD (pH = 7.4): 2.0289605
• Log P: 2.5000598
• Molar Refractivity: 66.9376 cm^3
• Polarizability: 25.773111 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%