2-bromo-4,5-dimethyl-1,3-thiazole

• ChemBase ID: 59272
• Molecular Formular: C5H6BrNS
• Molecular Mass: 192.07684
• Monoisotopic Mass: 190.9404322
• SMILES: n1c(sc(c1C)C)Br
• Canonical SMILES: Brc1sc(c(n1)C)C
• InChI: InChI=1S/C5H6BrNS/c1-3-4(2)8-5(6)7-3/h1-2H3
• InChIKey: SOFNZMRISCENSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,5-dimethyl-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4,5-dimethyl-1,3-thiazole
• Synonyms: 2-Bromo-4,5-dimethyl-1,3-thiazole; 2-bromo-4,5-dimethylthiazole

Database IDs

• CAS Number: 29947-24-8
• MDL Number: MFCD11501629
• PubChem SID: 162064035
• PubChem CID: 9942366

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4733102
• LogD (pH = 7.4): 2.4733365
• Log P: 2.4733367
• Molar Refractivity: 38.539 cm^3
• Polarizability: 14.692659 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.559

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%