1-(dimethyl-1,3-thiazol-2-yl)guanidine hydrobromide

• ChemBase ID: 54631
• Molecular Formular: C6H11BrN4S
• Molecular Mass: 251.14734
• Monoisotopic Mass: 249.98877937
• SMILES: c1(nc(c(s1)C)C)NC(=N)N.Br
• Canonical SMILES: NC(=N)Nc1sc(c(n1)C)C.Br
• InChI: InChI=1S/C6H10N4S.BrH/c1-3-4(2)11-6(9-3)10-5(7)8;/h1-2H3,(H4,7,8,9,10);1H
• InChIKey: XSRQKNXEUZMFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,3-thiazol-2-yl)guanidine hydrobromide
• IUPAC Traditional name: 1-(dimethyl-1,3-thiazol-2-yl)guanidine hydrobromide
• Synonyms: 1-(4,5-Dimethyl-1,3-thiazol-2-yl)guanidine hydrobromide

Database IDs

• CAS Number: 85207-84-7
• MDL Number: MFCD18651774
• PubChem SID: 162059394
• PubChem CID: 19806703

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2450241
• LogD (pH = 7.4): -0.03302923
• Log P: 1.0675126
• Molar Refractivity: 56.5213 cm^3
• Polarizability: 16.516254 Å^3
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281 °C; 279-281°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%