5-benzyl-4H,5H,6H,7H-[1,3]thiazolo[4,5-c]pyridin-2-amine

• ChemBase ID: 258120
• Molecular Formular: C13H15N3S
• Molecular Mass: 245.3433
• Monoisotopic Mass: 245.0986685
• SMILES: c12nc(sc1CCN(C2)Cc1ccccc1)N
• Canonical SMILES: Nc1sc2c(n1)CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C13H15N3S/c14-13-15-11-9-16(7-6-12(11)17-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15)
• InChIKey: VISLXHVJSCZPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505621
• PubChem SID: 164314030
• PubChem CID: 39870377

CALCULATED PROPERTIES

• Acid pKa: 17.451134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.966851
• LogD (pH = 7.4): 2.280353
• Log P: 2.4070323
• Molar Refractivity: 71.2773 cm^3
• Polarizability: 26.903772 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.116

Product Information

• Purity: 95%