3-fluoropyridine-2,6-diamine

• ChemBase ID: 292045
• Molecular Formular: C5H6FN3
• Molecular Mass: 127.1196432
• Monoisotopic Mass: 127.05457543
• SMILES: Nc1ccc(F)c(N)n1
• Canonical SMILES: Nc1ccc(c(n1)N)F
• InChI: InChI=1S/C5H6FN3/c6-3-1-2-4(7)9-5(3)8/h1-2H,(H4,7,8,9)
• InChIKey: IBULQJBQFLESAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropyridine-2,6-diamine
• IUPAC Traditional name: 3-fluoropyridine-2,6-diamine
• Synonyms: 3-Fluoropyridine-2,6-diamine

Database IDs

• CAS Number: 960138-28-7
• MDL Number: MFCD08062926
• PubChem SID: 180677576
• PubChem CID: 53422967

CALCULATED PROPERTIES

• Acid pKa: 18.95868
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15334076
• LogD (pH = 7.4): 0.41372216
• Log P: 0.42933849
• Molar Refractivity: 34.1453 cm^3
• Polarizability: 11.454966 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%