2-methyl-1,3-thiazole-4-carboximidamide hydrochloride

• ChemBase ID: 54263
• Molecular Formular: C5H8ClN3S
• Molecular Mass: 177.65512
• Monoisotopic Mass: 177.01274595
• SMILES: c1(C(=N)N)csc(n1)C.Cl
• Canonical SMILES: Cc1nc(cs1)C(=N)N.Cl
• InChI: InChI=1S/C5H7N3S.ClH/c1-3-8-4(2-9-3)5(6)7;/h2H,1H3,(H3,6,7);1H
• InChIKey: YYLYRAUCGUIGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-thiazole-4-carboximidamide hydrochloride
• IUPAC Traditional name: 2-methyl-1,3-thiazole-4-carboximidamide hydrochloride
• Synonyms: 2-Methyl-thiazole-4-carboxamidine hydrochloride; 2-Methyl-1,3-thiazole-4-carboximidamide hydrochloride

Database IDs

• CAS Number: 18876-82-9
• MDL Number: MFCD00178765
• PubChem SID: 162059026
• PubChem CID: 2799402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9314214
• LogD (pH = 7.4): -0.40811643
• Log P: 0.06142213
• Molar Refractivity: 47.0076 cm^3
• Polarizability: 13.604148 Å^3
• Polar Surface Area: 62.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-189°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%