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

• ChemBase ID: 59465
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: c1(ncc(s1)CN)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN
• InChI: InChI=1S/C11H12N2OS/c1-14-10-5-3-2-4-9(10)11-13-7-8(6-12)15-11/h2-5,7H,6,12H2,1H3
• InChIKey: LUWOWBPYBZMJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915921-26-5
• MDL Number: MFCD08060595
• PubChem SID: 162064228
• PubChem CID: 26722481

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87163883
• LogD (pH = 7.4): 0.76855665
• Log P: 1.7573454
• Molar Refractivity: 71.0887 cm^3
• Polarizability: 24.266754 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false