1,3-thiazol-4-ylmethanamine hydrobromide

• ChemBase ID: 24529
• Molecular Formular: C4H7BrN2S
• Molecular Mass: 195.08078
• Monoisotopic Mass: 193.95133123
• SMILES: c1(ncsc1)CN.Br
• Canonical SMILES: NCc1cscn1.Br
• InChI: InChI=1S/C4H6N2S.BrH/c5-1-4-2-7-3-6-4;/h2-3H,1,5H2;1H
• InChIKey: NBHVAPGRVLEUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazol-4-ylmethanamine hydrobromide
• IUPAC Traditional name: 1,3-thiazol-4-ylmethanamine hydrobromide
• Synonyms: 1,3-Thiazol-4-ylmethylamine hydrobromide

Database IDs

• MDL Number: MFCD11506407
• PubChem SID: 160987836
• PubChem CID: 46736052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.718759
• LogD (pH = 7.4): -1.0513809
• Log P: -0.16072108
• Molar Refractivity: 29.2176 cm^3
• Polarizability: 11.481027 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