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

• ChemBase ID: 254060
• Molecular Formular: C10H9BrN2S
• Molecular Mass: 269.16086
• Monoisotopic Mass: 267.9669813
• SMILES: c1(ncc(s1)Cc1c(Br)cccc1)N
• Canonical SMILES: Nc1ncc(s1)Cc1ccccc1Br
• InChI: InChI=1S/C10H9BrN2S/c11-9-4-2-1-3-7(9)5-8-6-13-10(12)14-8/h1-4,6H,5H2,(H2,12,13)
• InChIKey: HQQGLUBLJAZRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08443054
• PubChem SID: 164309970
• PubChem CID: 16769823

CALCULATED PROPERTIES

• Acid pKa: 17.408777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2906244
• LogD (pH = 7.4): 3.477208
• Log P: 3.4803488
• Molar Refractivity: 62.7382 cm^3
• Polarizability: 23.411655 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.159

Product Information

• Purity: 95%