3,5-difluoropyridin-4-amine

• ChemBase ID: 43021
• Molecular Formular: C5H4F2N2
• Molecular Mass: 130.0954664
• Monoisotopic Mass: 130.03425458
• SMILES: c1(c(F)cncc1F)N
• Canonical SMILES: Fc1cncc(c1N)F
• InChI: InChI=1S/C5H4F2N2/c6-3-1-9-2-4(7)5(3)8/h1-2H,(H2,8,9)
• InChIKey: XWAOYJHUAQFFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoropyridin-4-amine
• IUPAC Traditional name: 3,5-difluoropyridin-4-amine
• Synonyms: 3,5-Difluoropyridin-4-amine; 4-Amino-3,5-difluoropyridine 97%; 3,5-Difluoropyridin-4-amine; 3,5-Difluoro-4-pyridinamine; 4-AMINO-3,5-DIFLUOROPYRIDINE

Database IDs

• CAS Number: 159783-22-9
• MDL Number: MFCD01862101
• PubChem SID: 162047784
• PubChem CID: 2737654

CALCULATED PROPERTIES

• Acid pKa: 19.117949
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19054076
• LogD (pH = 7.4): 0.21177216
• Log P: 0.2120513
• Molar Refractivity: 29.0343 cm^3
• Polarizability: 10.1267185 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 99-101°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%; 98%