[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine

• ChemBase ID: 118052
• Molecular Formular: C13H13N3S
• Molecular Mass: 243.32742
• Monoisotopic Mass: 243.08301843
• SMILES: c12nc(c(n1ccs2)CN)c1ccc(cc1)C
• Canonical SMILES: NCc1c(nc2n1ccs2)c1ccc(cc1)C
• InChI: InChI=1S/C13H13N3S/c1-9-2-4-10(5-3-9)12-11(8-14)16-6-7-17-13(16)15-12/h2-7H,8,14H2,1H3
• InChIKey: ZSOGJINYZXHPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine
• IUPAC Traditional name: [6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine
• Synonyms: {[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

Database IDs

• MDL Number: MFCD11602400
• PubChem SID: 162089673
• PubChem CID: 28325885

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8906516
• LogD (pH = 7.4): 0.68222827
• Log P: 2.2762
• Molar Refractivity: 81.6687 cm^3
• Polarizability: 28.068829 Å^3
• Polar Surface Area: 43.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.658

Product Information

• Purity: 95+%