5-bromo-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 64526
• Molecular Formular: C4H5BrN2S
• Molecular Mass: 193.0649
• Monoisotopic Mass: 191.93568117
• SMILES: s1c(nc(c1Br)C)N
• Canonical SMILES: Nc1nc(c(s1)Br)C
• InChI: InChI=1S/C4H5BrN2S/c1-2-3(5)8-4(6)7-2/h1H3,(H2,6,7)
• InChIKey: XZYIDZIGJVUTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-bromo-4-methyl-1,3-thiazol-2-amine
• Synonyms: 2-Amino-5-bromo-4-methylthiazole; 5-Bromo-4-methyl-1,3-thiazol-2-amine; 2-Amino-5-bromo-4-methyl-1,3-thiazole; 5-Bromo-4-methyl-thiazol-2-amine

Database IDs

• CAS Number: 3034-57-9
• MDL Number: MFCD09260911
• PubChem SID: 162030265
• PubChem CID: 12954373

CALCULATED PROPERTIES

• Acid pKa: 16.437746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5438896
• LogD (pH = 7.4): 1.5533593
• Log P: 1.5534815
• Molar Refractivity: 36.8143 cm^3
• Polarizability: 14.104608 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%