5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 265041
• Molecular Formular: C11H11BrN2S
• Molecular Mass: 283.18744
• Monoisotopic Mass: 281.98263136
• SMILES: c1(ncc(s1)Cc1cc(c(cc1)Br)C)N
• Canonical SMILES: Nc1ncc(s1)Cc1ccc(c(c1)C)Br
• InChI: InChI=1S/C11H11BrN2S/c1-7-4-8(2-3-10(7)12)5-9-6-14-11(13)15-9/h2-4,6H,5H2,1H3,(H2,13,14)
• InChIKey: MKPZTTCGGVDYQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-(4-bromo-3-methylbenzyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD08444643
• PubChem SID: 164320951
• PubChem CID: 16228108

CALCULATED PROPERTIES

• Acid pKa: 17.435543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7983353
• LogD (pH = 7.4): 3.990506
• Log P: 3.9937701
• Molar Refractivity: 67.7794 cm^3
• Polarizability: 25.15738 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.843

Product Information

• Purity: 95%