5-[(3-ethylphenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 256606
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: c1(ncc(s1)Cc1cc(ccc1)CC)N
• Canonical SMILES: CCc1cccc(c1)Cc1cnc(s1)N
• InChI: InChI=1S/C12H14N2S/c1-2-9-4-3-5-10(6-9)7-11-8-14-12(13)15-11/h3-6,8H,2,7H2,1H3,(H2,13,14)
• InChIKey: DMSQZYSBSLYCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-ethylphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(3-ethylphenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-(3-ethylbenzyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD08444648
• PubChem SID: 164312516
• PubChem CID: 16228113

CALCULATED PROPERTIES

• Acid pKa: 17.435843
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4740906
• LogD (pH = 7.4): 3.6663206
• Log P: 3.6695862
• Molar Refractivity: 64.7576 cm^3
• Polarizability: 24.190907 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.871

Product Information

• Purity: 95%