2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-amine hydrobromide

• ChemBase ID: 240101
• Molecular Formular: C11H13BrN2S
• Molecular Mass: 285.20332
• Monoisotopic Mass: 283.99828143
• SMILES: n1c(scc1CCN)c1ccccc1.Br
• Canonical SMILES: NCCc1csc(n1)c1ccccc1.Br
• InChI: InChI=1S/C11H12N2S.BrH/c12-7-6-10-8-14-11(13-10)9-4-2-1-3-5-9;/h1-5,8H,6-7,12H2;1H
• InChIKey: PGFOQDKYDPFIRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-amine hydrobromide
• IUPAC Traditional name: 2-(2-phenyl-1,3-thiazol-4-yl)ethanamine hydrobromide
• Synonyms: 2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-amine hydrobromide

Database IDs

• MDL Number: MFCD22378783
• PubChem SID: 164296011
• PubChem CID: 71756462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.88875633
• LogD (pH = 7.4): 0.035766885
• Log P: 2.1010618
• Molar Refractivity: 69.0186 cm^3
• Polarizability: 23.515059 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.875

Product Information

• Purity: 95%