5-bromo-4-(propan-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 288730
• Molecular Formular: C6H9BrN2S
• Molecular Mass: 221.11806
• Monoisotopic Mass: 219.9669813
• SMILES: Nc1nc(C(C)C)c(Br)s1
• Canonical SMILES: Nc1nc(c(s1)Br)C(C)C
• InChI: InChI=1S/C6H9BrN2S/c1-3(2)4-5(7)10-6(8)9-4/h3H,1-2H3,(H2,8,9)
• InChIKey: PLPKYAYJIVQOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-(propan-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-bromo-4-isopropyl-1,3-thiazol-2-amine
• Synonyms: 5-Bromo-4-isopropylthiazol-2-amine

Database IDs

• CAS Number: 1025700-49-5
• PubChem SID: 180674261
• PubChem CID: 53488139

CALCULATED PROPERTIES

• Acid pKa: 16.39184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7901168
• LogD (pH = 7.4): 2.796916
• Log P: 2.7970035
• Molar Refractivity: 46.0157 cm^3
• Polarizability: 17.680058 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%