ethyl 2-amino-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxylate

• ChemBase ID: 117242
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c12nc(sc2CCC1C(=O)OCC)N
• Canonical SMILES: CCOC(=O)C1CCc2c1nc(s2)N
• InChI: InChI=1S/C9H12N2O2S/c1-2-13-8(12)5-3-4-6-7(5)11-9(10)14-6/h5H,2-4H2,1H3,(H2,10,11)
• InChIKey: WPXJXXKAEGZYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4H,5H,6H-cyclopenta[d][1,3]thiazole-4-carboxylate
• Synonyms: 2-Amino-4,5,6,7-tetrahydro-benzothiazole-4-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD09864118
• PubChem SID: 162102415
• PubChem CID: 44116799

CALCULATED PROPERTIES

• Acid pKa: 16.57222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7177101
• LogD (pH = 7.4): 1.7385123
• Log P: 1.7387844
• Molar Refractivity: 53.645 cm^3
• Polarizability: 20.399706 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.07

Product Information

• Purity: 93%