5-fluoropyridin-3-amine

• ChemBase ID: 18441
• Molecular Formular: C5H5FN2
• Molecular Mass: 112.1050032
• Monoisotopic Mass: 112.04367639
• SMILES: c1(cncc(c1)N)F
• Canonical SMILES: Nc1cncc(c1)F
• InChI: InChI=1S/C5H5FN2/c6-4-1-5(7)3-8-2-4/h1-3H,7H2
• InChIKey: ZRORIJXOWXYPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyridin-3-amine
• IUPAC Traditional name: 5-fluoropyridin-3-amine
• Synonyms: 3-Amino-5-fluoropyridine; (5-Fluoropyridin-3-yl)amine; 3-Amino-5-fluoropyridine; 5-Fluoropyridin-3-amine; 3-Amino-5-fluoropyridine

Database IDs

• CAS Number: 210169-05-4
• MDL Number: MFCD00234073
• PubChem SID: 160981748
• PubChem CID: 574450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.067640476
• LogD (pH = 7.4): 0.06932781
• Log P: 0.06934937
• Molar Refractivity: 28.8179 cm^3
• Polarizability: 10.283098 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89 °C; 86°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H5FN2

DETAILS

Sigma Aldrich - 732176

Packaging
500 mg in glass bottle
Application
Reactant for:
• Preparation of nonpeptide inhibitors of measles virus entry1