4-methyl-5-nitro-1,3-thiazol-2-amine

• ChemBase ID: 70450
• Molecular Formular: C4H5N3O2S
• Molecular Mass: 159.1664
• Monoisotopic Mass: 159.01024742
• SMILES: s1c(nc(c1[N+](=O)[O-])C)N
• Canonical SMILES: Nc1nc(c(s1)[N+](=O)[O-])C
• InChI: InChI=1S/C4H5N3O2S/c1-2-3(7(8)9)10-4(5)6-2/h1H3,(H2,5,6)
• InChIKey: NDWBXTNRCBNGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-nitro-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-methyl-5-nitro-1,3-thiazol-2-amine
• Synonyms: 4-Methyl-5-nitro-2-thiazoleamine

Database IDs

• CAS Number: 56682-07-6
• MDL Number: MFCD00955581
• PubChem SID: 162036166
• PubChem CID: 3770038

CALCULATED PROPERTIES

• Acid pKa: 14.199238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7247117
• LogD (pH = 7.4): 0.7247129
• Log P: 0.72471297
• Molar Refractivity: 35.512 cm^3
• Polarizability: 13.127851 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%