[2-(4-bromophenyl)-1,3-thiazol-4-yl]methanamine

• ChemBase ID: 799330
• Molecular Formular: C10H9BrN2S
• Molecular Mass: 269.16086
• Monoisotopic Mass: 267.9669813
• SMILES: NCc1nc(sc1)c1ccc(cc1)Br
• Canonical SMILES: NCc1csc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H9BrN2S/c11-8-3-1-7(2-4-8)10-13-9(5-12)6-14-10/h1-4,6H,5,12H2
• InChIKey: SMSXOMQHEKZXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-bromophenyl)-1,3-thiazol-4-yl]methanamine
• IUPAC Traditional name: [2-(4-bromophenyl)-1,3-thiazol-4-yl]methanamine
• Synonyms: C-[2-(4-Bromo-phenyl)-thiazol-4-yl]-methylamine; 2-(4-BROMOPHENYL)-4-THIAZOLEMETHANAMINE

Database IDs

• CAS Number: 89152-87-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.059720505
• LogD (pH = 7.4): 1.722331
• Log P: 2.6328018
• Molar Refractivity: 71.942 cm^3
• Polarizability: 24.484373 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%