2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethan-1-amine

• ChemBase ID: 16929
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: c1(c2ccc(cc2)OC)nc(sc1)CCN
• Canonical SMILES: NCCc1scc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C12H14N2OS/c1-15-10-4-2-9(3-5-10)11-8-16-12(14-11)6-7-13/h2-5,8H,6-7,13H2,1H3
• InChIKey: BSDHUSABSLTXMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethanamine
• Synonyms: 2-[4-(4-Methoxy-phenyl)-thiazol-2-yl]-ethylamine; 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD05221115
• PubChem SID: 160980236
• PubChem CID: 1497770

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0341483
• LogD (pH = 7.4): -0.019388352
• Log P: 1.9433906
• Molar Refractivity: 64.9936 cm^3
• Polarizability: 26.69846 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.895

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%