1-(5,6-diaminopyridin-3-yl)ethan-1-one

• ChemBase ID: 802232
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: C(=O)(C)c1cnc(c(c1)N)N
• Canonical SMILES: CC(=O)c1cnc(c(c1)N)N
• InChI: InChI=1S/C7H9N3O/c1-4(11)5-2-6(8)7(9)10-3-5/h2-3H,8H2,1H3,(H2,9,10)
• InChIKey: GCLAYZPGADABAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,6-diaminopyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5,6-diaminopyridin-3-yl)ethanone
• Synonyms: 1-(5,6-DIAMINO-3-PYRIDINYL)-ETHANONE

Database IDs

• CAS Number: 127356-17-6

CALCULATED PROPERTIES

• Acid pKa: 16.13951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2632929
• LogD (pH = 7.4): -0.7633195
• Log P: -0.75017345
• Molar Refractivity: 44.0182 cm^3
• Polarizability: 15.46226 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%