5-hydrazinyl-2-(trifluoromethyl)-1,6-naphthyridine

• ChemBase ID: 61477
• Molecular Formular: C9H7F3N4
• Molecular Mass: 228.1738896
• Monoisotopic Mass: 228.0622809
• SMILES: c1(ccc2c(n1)ccnc2NN)C(F)(F)F
• Canonical SMILES: NNc1nccc2c1ccc(n2)C(F)(F)F
• InChI: InChI=1S/C9H7F3N4/c10-9(11,12)7-2-1-5-6(15-7)3-4-14-8(5)16-13/h1-4H,13H2,(H,14,16)
• InChIKey: IUGJAKZOWJXVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydrazinyl-2-(trifluoromethyl)-1,6-naphthyridine
• IUPAC Traditional name: 5-hydrazinyl-2-(trifluoromethyl)-1,6-naphthyridine
• Synonyms: 5-Hydrazino-2-(trifluoromethyl)-1,6-naphthyridine

Database IDs

• CAS Number: 890302-19-9
• MDL Number: MFCD08566918
• PubChem SID: 162027218
• PubChem CID: 11651525

CALCULATED PROPERTIES

• Acid pKa: 19.23682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80229056
• LogD (pH = 7.4): 1.8619765
• Log P: 2.163027
• Molar Refractivity: 53.4443 cm^3
• Polarizability: 19.699594 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false