4-(dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 11014
• Molecular Formular: C8H10BrN3S2
• Molecular Mass: 292.2191
• Monoisotopic Mass: 290.94995134
• SMILES: c1(c2nc(sc2)N)c(nc(s1)C)C.Br
• Canonical SMILES: Cc1nc(c(s1)c1csc(n1)N)C.Br
• InChI: InChI=1S/C8H9N3S2.BrH/c1-4-7(13-5(2)10-4)6-3-12-8(9)11-6;/h3H,1-2H3,(H2,9,11);1H
• InChIKey: QNOPMXUHKZMEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 4-(dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine hydrobromide
• Synonyms: 2',4'-Dimethyl[4,5']bithiazolyl-2-ylamine hydrobromide

Database IDs

• MDL Number: MFCD01419978
• PubChem SID: 160974321
• PubChem CID: 45074744

CALCULATED PROPERTIES

• Acid pKa: 16.537436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.422955
• LogD (pH = 7.4): 1.430278
• Log P: 1.4303721
• Molar Refractivity: 54.229 cm^3
• Polarizability: 21.505808 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false