5-nitro-1,3-thiazole

• ChemBase ID: 87685
• Molecular Formular: C3H2N2O2S
• Molecular Mass: 130.12518
• Monoisotopic Mass: 129.98369831
• SMILES: s1cncc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cncs1
• InChI: InChI=1S/C3H2N2O2S/c6-5(7)3-1-4-2-8-3/h1-2H
• InChIKey: VVVCJCRUFSIVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,3-thiazole
• IUPAC Traditional name: 5-nitro-1,3-thiazole
• Synonyms: 5-Nitro-1,3-thiazole 96%

Database IDs

• CAS Number: 14527-46-9
• MDL Number: MFCD08436042
• PubChem SID: 162074725
• PubChem CID: 541661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.73801875
• LogD (pH = 7.4): 0.73801875
• Log P: 0.73801875
• Molar Refractivity: 27.751 cm^3
• Polarizability: 10.2386 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57°C

Safety Information

• Storage Warning: Irritant/Keep Cold