4-(6-bromopyridin-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 44093
• Molecular Formular: C8H6BrN3S
• Molecular Mass: 256.12234
• Monoisotopic Mass: 254.94658021
• SMILES: n1c(csc1N)c1nc(Br)ccc1
• Canonical SMILES: Nc1scc(n1)c1cccc(n1)Br
• InChI: InChI=1S/C8H6BrN3S/c9-7-3-1-2-5(11-7)6-4-13-8(10)12-6/h1-4H,(H2,10,12)
• InChIKey: LERQCRMOKFSOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-bromopyridin-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(6-bromopyridin-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(6-Bromo-2-pyridinyl)-1,3-thiazol-2-amine; 2-Amino-4-(6-bromopyridin-2-yl)-1,3-thiazole

Database IDs

• MDL Number: MFCD09027112
• PubChem SID: 162048856
• PubChem CID: 18526205

CALCULATED PROPERTIES

• Acid pKa: 16.503267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6628418
• LogD (pH = 7.4): 2.6628902
• Log P: 2.662891
• Molar Refractivity: 56.1404 cm^3
• Polarizability: 22.15339 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 246 °C; 245-246°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%