O-[(4-amino-2-chloro-5-fluoropyridin-3-yl)nitroso]oxidanidolate

• ChemBase ID: 65703
• Molecular Formular: C5H3ClFN3O2-
• Molecular Mass: 191.5476232
• Monoisotopic Mass: 190.98978225
• SMILES: c1c(c(c(c(n1)Cl)[N](=O)[O-])N)F
• Canonical SMILES: [O-][N](=O)c1c(Cl)ncc(c1N)F
• InChI: InChI=1S/C5H3ClFN3O2/c6-5-4(10(11)12)3(8)2(7)1-9-5/h1H,(H2-,8,9,11,12)/q-1
• InChIKey: QSUSQHFNOWYJHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(4-amino-2-chloro-5-fluoropyridin-3-yl)nitroso]oxidanidolate
• IUPAC Traditional name: O-(4-amino-2-chloro-5-fluoropyridin-3-ylnitroso)oxidanidolate
• Synonyms: 2-Chloro-5-fluoro-3-nitropyridin-4-amine

Database IDs

• CAS Number: 405230-90-2
• MDL Number: MFCD19441221
• PubChem SID: 162031442
• PubChem CID: 22284013

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 41.0045 cm^3
• Polar Surface Area: 98.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%