1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethan-1-one

• ChemBase ID: 65785
• Molecular Formular: C6H7BrN2OS
• Molecular Mass: 235.10158
• Monoisotopic Mass: 233.94624585
• SMILES: Nc1sc(c(n1)C)C(=O)CBr
• Canonical SMILES: Cc1nc(sc1C(=O)CBr)N
• InChI: InChI=1S/C6H7BrN2OS/c1-3-5(4(10)2-7)11-6(8)9-3/h2H2,1H3,(H2,8,9)
• InChIKey: PGFMEUCSGCDKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethan-1-one
• IUPAC Traditional name: 1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone
• Synonyms: 1-(2-Amino-4-methylthiazol-5-yl)-2-bromoethanone

Database IDs

• CAS Number: 32519-72-5
• MDL Number: MFCD11847235
• PubChem SID: 162031524
• PubChem CID: 19974279

CALCULATED PROPERTIES

• Acid pKa: 14.587578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0290477
• LogD (pH = 7.4): 1.0316259
• Log P: 1.0316588
• Molar Refractivity: 47.9552 cm^3
• Polarizability: 17.756594 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%