{3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methanamine

• ChemBase ID: 24540
• Molecular Formular: C7H9N3S
• Molecular Mass: 167.23146
• Monoisotopic Mass: 167.0517183
• SMILES: c12n(cc(n1)CN)c(cs2)C
• Canonical SMILES: Cc1csc2n1cc(n2)CN
• InChI: InChI=1S/C7H9N3S/c1-5-4-11-7-9-6(2-8)3-10(5)7/h3-4H,2,8H2,1H3
• InChIKey: HTXJGKRRHXYDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methanamine
• IUPAC Traditional name: {3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methanamine
• Synonyms: 1-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methanamine; (3-Methylimidazo[2,1-b][1,3]thiazol-6-yl)-methylamine

Database IDs

• CAS Number: 887405-23-4
• MDL Number: MFCD09971795
• PubChem SID: 160987847
• PubChem CID: 24251728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.478324
• LogD (pH = 7.4): -0.8642746
• Log P: 0.2000524
• Molar Refractivity: 56.6133 cm^3
• Polarizability: 17.108364 Å^3
• Polar Surface Area: 43.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false