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

• ChemBase ID: 279358
• Molecular Formular: C4H5N3O2S
• Molecular Mass: 159.1664
• Monoisotopic Mass: 159.01024742
• SMILES: c1([N+](=O)[O-])c(snc1C)N
• Canonical SMILES: [O-][N+](=O)c1c(N)snc1C
• InChI: InChI=1S/C4H5N3O2S/c1-2-3(7(8)9)4(5)10-6-2/h5H2,1H3
• InChIKey: PYRFGRMRABTCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18821783
• PubChem SID: 164335268
• PubChem CID: 12631171

CALCULATED PROPERTIES

• Acid pKa: 13.81044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.000027
• LogD (pH = 7.4): 1.0012677
• Log P: 1.0012836
• Molar Refractivity: 37.7755 cm^3
• Polarizability: 13.123551 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.159

Product Information

• Purity: 95%