2-bromo-5-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 247867
• Molecular Formular: C6H8BrNS
• Molecular Mass: 206.10342
• Monoisotopic Mass: 204.95608226
• SMILES: s1c(ncc1C(C)C)Br
• Canonical SMILES: CC(c1cnc(s1)Br)C
• InChI: InChI=1S/C6H8BrNS/c1-4(2)5-3-8-6(7)9-5/h3-4H,1-2H3
• InChIKey: NUQPBEKNGDTVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(propan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-bromo-5-isopropyl-1,3-thiazole
• Synonyms: 2-bromo-5-(propan-2-yl)-1,3-thiazole; 2-Bromo-5-isopropylthiazole

Database IDs

• CAS Number: 1159817-16-9
• MDL Number: MFCD12033480
• PubChem SID: 164303777
• PubChem CID: 45788771

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0735278
• LogD (pH = 7.4): 3.073554
• Log P: 3.0735543
• Molar Refractivity: 42.9431 cm^3
• Polarizability: 16.560688 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.825

Product Information

• Purity: 95%; 95+%; 97%