5-[(hydroxyimino)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 271986
• Molecular Formular: C4H5N3OS
• Molecular Mass: 143.167
• Monoisotopic Mass: 143.0153328
• SMILES: c1(ncc(s1)/C=N/O)N
• Canonical SMILES: Nc1ncc(s1)/C=N/O
• InChI: InChI=1S/C4H5N3OS/c5-4-6-1-3(9-4)2-7-8/h1-2,8H,(H2,5,6)
• InChIKey: KUSDDQWDRVAMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(hydroxyimino)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(hydroxyimino)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-[(hydroxyimino)methyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD13179618
• PubChem SID: 164327896
• PubChem CID: 50989696

CALCULATED PROPERTIES

• Acid pKa: 8.303568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31342483
• LogD (pH = 7.4): 0.2821143
• Log P: 0.3417842
• Molar Refractivity: 35.6299 cm^3
• Polarizability: 12.617936 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 0.531

Product Information

• Purity: 95%