ethyl 2-(2-carbamimidamido-1,3-thiazol-4-yl)acetate hydrochloride

• ChemBase ID: 54638
• Molecular Formular: C8H13ClN4O2S
• Molecular Mass: 264.73242
• Monoisotopic Mass: 264.04477436
• SMILES: c1(nc(CC(=O)OCC)cs1)NC(=N)N.Cl
• Canonical SMILES: CCOC(=O)Cc1csc(n1)NC(=N)N.Cl
• InChI: InChI=1S/C8H12N4O2S.ClH/c1-2-14-6(13)3-5-4-15-8(11-5)12-7(9)10;/h4H,2-3H2,1H3,(H4,9,10,11,12);1H
• InChIKey: USGJVWZCDOQLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-carbamimidamido-1,3-thiazol-4-yl)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-(2-carbamimidamido-1,3-thiazol-4-yl)acetate hydrochloride
• Synonyms: ethyl 2-(2-carbamimidamido-1,3-thiazol-4-yl)acetate hydrochloride; Ethyl 2-(2-carbamimidamido-1,3-thiazol-4-yl)-acetate hydrochloride

Database IDs

• MDL Number: MFCD18651780
• PubChem SID: 162059401
• PubChem CID: 53396409

CALCULATED PROPERTIES

• Acid pKa: 19.720827
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3675244
• LogD (pH = 7.4): 0.07393344
• Log P: 0.81658226
• Molar Refractivity: 67.3268 cm^3
• Polarizability: 21.206285 Å^3
• Polar Surface Area: 101.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135 °C; 133-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%