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

• ChemBase ID: 238964
• Molecular Formular: C5H7N3O2S
• Molecular Mass: 173.19298
• Monoisotopic Mass: 173.02589748
• SMILES: c1(sc(cn1)N)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1ncc(s1)N
• InChI: InChI=1S/C5H7N3O2S/c1-10-5(9)8-4-7-2-3(6)11-4/h2H,6H2,1H3,(H,7,8,9)
• InChIKey: LIBVBPHUPKLOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392010
• PubChem SID: 164294874
• PubChem CID: 71756278

CALCULATED PROPERTIES

• Acid pKa: 12.298986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50972265
• LogD (pH = 7.4): 0.5103469
• Log P: 0.5103601
• Molar Refractivity: 41.0866 cm^3
• Polarizability: 15.008242 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.425

Product Information

• Purity: 95%