ethyl N-(5-amino-1,3-thiazol-2-yl)carbamate

• ChemBase ID: 238966
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: c1(sc(cn1)N)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1ncc(s1)N
• InChI: InChI=1S/C6H9N3O2S/c1-2-11-6(10)9-5-8-3-4(7)12-5/h3H,2,7H2,1H3,(H,8,9,10)
• InChIKey: HVHYCSVLYJLYLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(5-amino-1,3-thiazol-2-yl)carbamate
• IUPAC Traditional name: ethyl N-(5-amino-1,3-thiazol-2-yl)carbamate
• Synonyms: ethyl N-(5-amino-1,3-thiazol-2-yl)carbamate

Database IDs

• MDL Number: MFCD18833794
• PubChem SID: 164294876
• PubChem CID: 45117862

CALCULATED PROPERTIES

• Acid pKa: 12.294631
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86653113
• LogD (pH = 7.4): 0.8671548
• Log P: 0.86716807
• Molar Refractivity: 45.8352 cm^3
• Polarizability: 16.817049 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.954

Product Information

• Purity: 95%