5-bromo-4-phenyl-1,3-thiazol-2-amine

• ChemBase ID: 239875
• Molecular Formular: C9H7BrN2S
• Molecular Mass: 255.13428
• Monoisotopic Mass: 253.95133123
• SMILES: s1c(c(nc1N)c1ccccc1)Br
• Canonical SMILES: Nc1sc(c(n1)c1ccccc1)Br
• InChI: InChI=1S/C9H7BrN2S/c10-8-7(12-9(11)13-8)6-4-2-1-3-5-6/h1-5H,(H2,11,12)
• InChIKey: ONHYSHQEAKQAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-phenyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-bromo-4-phenyl-1,3-thiazol-2-amine
• Synonyms: 5-bromo-4-phenyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD07364351
• PubChem SID: 164295785
• PubChem CID: 12264462

CALCULATED PROPERTIES

• Acid pKa: 16.17889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4539206
• LogD (pH = 7.4): 3.4551709
• Log P: 3.4551868
• Molar Refractivity: 56.987 cm^3
• Polarizability: 22.967474 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.93

Product Information

• Purity: 95%