ethyl 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate

• ChemBase ID: 35198
• Molecular Formular: C7H9N3O3S
• Molecular Mass: 215.22966
• Monoisotopic Mass: 215.03646216
• SMILES: c1(c(c(ns1)C(=O)N)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1snc(c1N)C(=O)N
• InChI: InChI=1S/C7H9N3O3S/c1-2-13-7(12)5-3(8)4(6(9)11)10-14-5/h2,8H2,1H3,(H2,9,11)
• InChIKey: CFOLRWLXDGELQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate
• Synonyms: Ethyl 4-amino-3-(aminocarbonyl)isothiazole-5-carboxylate; Ethyl 4-amino-3-(aminocarbonyl)isothiazole-5-carboxylate; 4-Amino-3-carbamoyl-5-(ethoxycarbonyl)isothiazole; 4-Amino-3-carbamoyl-5-(ethoxycarbonyl)-1,2-thiazole; Ethyl 4-amino-3-carbamoylisothiazole-5-carboxylate; ethyl 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate

Database IDs

• CAS Number: 54968-74-0
• MDL Number: MFCD00848452
• PubChem SID: 160998505
• PubChem CID: 863908

CALCULATED PROPERTIES

• Acid pKa: 11.661257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1431485
• LogD (pH = 7.4): 1.1431695
• Log P: 1.1431483
• Molar Refractivity: 51.9638 cm^3
• Polarizability: 18.611252 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.923

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%