1,3-thiazol-5-ylmethanamine hydrobromide

• ChemBase ID: 24532
• Molecular Formular: C4H7BrN2S
• Molecular Mass: 195.08078
• Monoisotopic Mass: 193.95133123
• SMILES: n1csc(c1)CN.Br
• Canonical SMILES: NCc1cncs1.Br
• InChI: InChI=1S/C4H6N2S.BrH/c5-1-4-2-6-3-7-4;/h2-3H,1,5H2;1H
• InChIKey: KCRWSAWDSHBBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazol-5-ylmethanamine hydrobromide
• IUPAC Traditional name: 1,3-thiazol-5-ylmethanamine hydrobromide
• Synonyms: 1,3-Thiazol-5-ylmethylamine hydrobromide

Database IDs

• CAS Number: 161805-76-1
• MDL Number: MFCD13176564
• PubChem SID: 160987839
• PubChem CID: 53407644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.739787
• LogD (pH = 7.4): -1.1003946
• Log P: -0.10975355
• Molar Refractivity: 29.5239 cm^3
• Polarizability: 11.482743 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false