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

• ChemBase ID: 74654
• Molecular Formular: C3H3N3O2S
• Molecular Mass: 145.13982
• Monoisotopic Mass: 144.99459735
• SMILES: s1c(ncc1[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1cnc(s1)N
• InChI: InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)
• InChIKey: MIHADVKEHAFNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,3-thiazol-2-amine
• IUPAC Traditional name: 2-thiazolamine, 5-nitro-
• Synonyms: 2-Amino-5-nitrothiazole; 2-Amino-5-nitrothiazole; 2-Amino-5-nitro-1,3-thiazole; 5-Nitro-2-thiazolamine; 5-Nitro-2-aminothiazole; Enheptin; Enheptin T; Entramin; NSC 4; 5-Nitrothiazol-2-amine; 2-氨基-5-硝基噻唑

Database IDs

• CAS Number: 121-66-4
• EC Number: 204-490-9
• MDL Number: MFCD00005326
• Beilstein Number: 126797
• Merck Index: 14457
• PubChem SID: 24848112; 162039573
• PubChem CID: 8486

CALCULATED PROPERTIES

• Acid pKa: 14.120166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5933413
• LogD (pH = 7.4): 0.5933427
• Log P: 0.5933428
• Molar Refractivity: 30.9205 cm^3
• Polarizability: 11.411084 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Yellow Solid
• Melting Point: 190-191°C (dec.); 195-200 °C (dec.)(lit.); 195-202(dec.)°C; ca 202°C dec.

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Carcinogenic/Harmful/Irritant/Keep Cold
• RTECS: XJ2800000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38-40; R:22
• Safety Statements: 26; 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H351-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3H3N3O2S

DETAILS

MP Biomedicals - 05210105

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 133507

Packaging
25, 100 g in poly bottle

REFERENCES

• Kariduraganavar, M. et al.; J. Mol. Struct. 987, 158 (2011). Tambe, S. J. et al.; Appl Polymer Sci. 114, 2291 (2009)