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

• ChemBase ID: 118055
• Molecular Formular: C13H13N3OS
• Molecular Mass: 259.32682
• Monoisotopic Mass: 259.07793305
• SMILES: n1c2n(c(c1c1cc(OC)ccc1)CN)ccs2
• Canonical SMILES: NCc1c(nc2n1ccs2)c1cccc(c1)OC
• InChI: InChI=1S/C13H13N3OS/c1-17-10-4-2-3-9(7-10)12-11(8-14)16-5-6-18-13(16)15-12/h2-7H,8,14H2,1H3
• InChIKey: FVSOABQLGOHVAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11602422
• PubChem SID: 162089856
• PubChem CID: 28325929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.60667
• LogD (pH = 7.4): -0.029905766
• Log P: 1.5563
• Molar Refractivity: 83.0907 cm^3
• Polarizability: 28.804619 Å^3
• Polar Surface Area: 52.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.353

Product Information

• Purity: 95+%