ethyl 2-carbamimidamido-1,3-thiazole-4-carboxylate hydrobromide

• ChemBase ID: 54636
• Molecular Formular: C7H11BrN4O2S
• Molecular Mass: 295.15684
• Monoisotopic Mass: 293.97860861
• SMILES: c1(nc(NC(=N)N)sc1)C(=O)OCC.Br
• Canonical SMILES: CCOC(=O)c1csc(n1)NC(=N)N.Br
• InChI: InChI=1S/C7H10N4O2S.BrH/c1-2-13-5(12)4-3-14-7(10-4)11-6(8)9;/h3H,2H2,1H3,(H4,8,9,10,11);1H
• InChIKey: LIBLLNBLKAGOQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-carbamimidamido-1,3-thiazole-4-carboxylate hydrobromide
• IUPAC Traditional name: ethyl 2-carbamimidamido-1,3-thiazole-4-carboxylate hydrobromide
• Synonyms: Ethyl 2-carbamimidamido-1,3-thiazole-4-carboxylate hydrobromide

Database IDs

• MDL Number: MFCD18651775
• PubChem SID: 162059399
• PubChem CID: 18323010

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.97536427
• LogD (pH = 7.4): 0.522204
• Log P: 0.83641684
• Molar Refractivity: 63.2754 cm^3
• Polarizability: 19.386497 Å^3
• Polar Surface Area: 101.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 188-190°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%