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

• ChemBase ID: 244662
• Molecular Formular: C11H14Br2N2S
• Molecular Mass: 366.11526
• Monoisotopic Mass: 363.92444346
• SMILES: n1c(scc1CCN)c1ccccc1.Br.Br
• Canonical SMILES: NCCc1csc(n1)c1ccccc1.Br.Br
• InChI: InChI=1S/C11H12N2S.2BrH/c12-7-6-10-8-14-11(13-10)9-4-2-1-3-5-9;;/h1-5,8H,6-7,12H2;2*1H
• InChIKey: JUYMRXJALRGYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22741226
• PubChem SID: 164300572
• PubChem CID: 71757562

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%