5-fluoro-3-nitropyridin-2-amine

• ChemBase ID: 67985
• Molecular Formular: C5H4FN3O2
• Molecular Mass: 157.1025632
• Monoisotopic Mass: 157.0287546
• SMILES: c1(c(cc(cn1)F)[N+](=O)[O-])N
• Canonical SMILES: Fc1cnc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C5H4FN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8)
• InChIKey: LDYYBZNEWDTDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-nitropyridin-2-amine
• IUPAC Traditional name: 5-fluoro-3-nitropyridin-2-amine
• Synonyms: 2-Amino-3-nitro-5-fluoropyridine

Database IDs

• CAS Number: 212268-12-7
• MDL Number: MFCD04972413
• PubChem SID: 162033717
• PubChem CID: 21717339

CALCULATED PROPERTIES

• Acid pKa: 16.342896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2537909
• LogD (pH = 7.4): 1.2537911
• Log P: 1.2537911
• Molar Refractivity: 35.4519 cm^3
• Polarizability: 12.379392 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+%