(5-fluoropyridin-3-yl)methanamine

• ChemBase ID: 65159
• Molecular Formular: C6H7FN2
• Molecular Mass: 126.1315832
• Monoisotopic Mass: 126.05932645
• SMILES: c1(cncc(c1)CN)F
• Canonical SMILES: NCc1cc(F)cnc1
• InChI: InChI=1S/C6H7FN2/c7-6-1-5(2-8)3-9-4-6/h1,3-4H,2,8H2
• InChIKey: RYICOVXDBBDCNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoropyridin-3-yl)methanamine
• IUPAC Traditional name: (5-fluoropyridin-3-yl)methanamine
• Synonyms: (5-Fluoropyridin-3-yl)methylamine; (5-Fluoropyridin-3-yl)methylamine; 3-(Aminomethyl)-5-fluoropyridine; 3-Aminomethyl-5-fluoropyridine

Database IDs

• CAS Number: 23586-96-1
• MDL Number: MFCD08450424
• PubChem SID: 162030898
• PubChem CID: 45116207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8811002
• LogD (pH = 7.4): -1.5687972
• Log P: 0.024043761
• Molar Refractivity: 32.5909 cm^3
• Polarizability: 12.46718 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 96%; 98%