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

• ChemBase ID: 275376
• Molecular Formular: C3H3BrN2S
• Molecular Mass: 179.03832
• Monoisotopic Mass: 177.92003111
• SMILES: n1c(scc1N)Br
• Canonical SMILES: Nc1csc(n1)Br
• InChI: InChI=1S/C3H3BrN2S/c4-3-6-2(5)1-7-3/h1H,5H2
• InChIKey: CFVNVCUJPRPMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-thiazol-4-amine
• IUPAC Traditional name: 2-bromo-1,3-thiazol-4-amine
• Synonyms: 4-Amino-2-bromothiazole; 2-bromo-1,3-thiazol-4-amine; 2-bromothiazol-4-amine

Database IDs

• CAS Number: 41731-33-3
• MDL Number: MFCD11040376
• PubChem SID: 164331286
• PubChem CID: 20294042

CALCULATED PROPERTIES

• Acid pKa: 19.48722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4616287
• LogD (pH = 7.4): 1.4616371
• Log P: 1.4616373
• Molar Refractivity: 33.9051 cm^3
• Polarizability: 12.438715 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.132

Product Information

• Purity: 95%; 95+%; 98%