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

• ChemBase ID: 117365
• Molecular Formular: C6H7ClN2O2S
• Molecular Mass: 206.64998
• Monoisotopic Mass: 205.99167615
• SMILES: c1(c(sc(n1)N)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(sc1Cl)N
• InChI: InChI=1S/C6H7ClN2O2S/c1-2-11-5(10)3-4(7)12-6(8)9-3/h2H2,1H3,(H2,8,9)
• InChIKey: JILQJAVCOAVWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-chloro-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-chloro-1,3-thiazole-4-carboxylate
• Synonyms: 2-Amino-5-chloro-thiazole-4-carboxylic acid ethyl ester

Database IDs

• CAS Number: 136539-01-0
• MDL Number: MFCD08704623
• PubChem SID: 162102729
• PubChem CID: 21780304

CALCULATED PROPERTIES

• Acid pKa: 15.934336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8035119
• LogD (pH = 7.4): 1.8035382
• Log P: 1.8035386
• Molar Refractivity: 45.8067 cm^3
• Polarizability: 17.688442 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.7

Product Information

• Purity: 95+%