ethyl 2-carbamimidamido-4-methyl-1,3-thiazole-5-carboxylate hydrochloride

• ChemBase ID: 54637
• Molecular Formular: C8H13ClN4O2S
• Molecular Mass: 264.73242
• Monoisotopic Mass: 264.04477436
• SMILES: c1(sc(nc1C)NC(=N)N)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NC(=N)N.Cl
• InChI: InChI=1S/C8H12N4O2S.ClH/c1-3-14-6(13)5-4(2)11-8(15-5)12-7(9)10;/h3H2,1-2H3,(H4,9,10,11,12);1H
• InChIKey: IIZWYNDWOXSKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-carbamimidamido-4-methyl-1,3-thiazole-5-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 2-carbamimidamido-4-methyl-1,3-thiazole-5-carboxylate hydrochloride
• Synonyms: Ethyl 2-carbamimidamido-4-methyl-1,3-thiazole-5-carboxylate hydrochloride

Database IDs

• CAS Number: 131184-96-8
• MDL Number: MFCD18651776
• PubChem SID: 162059400
• PubChem CID: 18322720

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7173488
• LogD (pH = 7.4): 0.70316267
• Log P: 0.91437614
• Molar Refractivity: 68.023 cm^3
• Polarizability: 21.128315 Å^3
• Polar Surface Area: 101.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221 °C; 219-221°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%