3-aminopyridin-1-ium-1-olate

• ChemBase ID: 276998
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: [n+]1(cc(N)ccc1)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)N
• InChI: InChI=1S/C5H6N2O/c6-5-2-1-3-7(8)4-5/h1-4H,6H2
• InChIKey: ZGIBIGDAAQIUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyridin-1-ium-1-olate
• IUPAC Traditional name: 3-aminopyridin-1-ium-1-olate
• Synonyms: 3-aminopyridin-1-ium-1-olate

Database IDs

• MDL Number: MFCD00234102
• PubChem SID: 164332908
• PubChem CID: 123125

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3335738
• LogD (pH = 7.4): -1.3335103
• Log P: -1.3335094
• Molar Refractivity: 32.291 cm^3
• Polarizability: 11.045884 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.962

Product Information

• Purity: 95%