2,6-dihydroxypyridine-3-carbonitrile

• ChemBase ID: 288124
• Molecular Formular: C6H4N2O2
• Molecular Mass: 136.10816
• Monoisotopic Mass: 136.02727738
• SMILES: N#Cc1ccc(O)nc1O
• Canonical SMILES: Oc1nc(O)ccc1C#N
• InChI: InChI=1S/C6H4N2O2/c7-3-4-1-2-5(9)8-6(4)10/h1-2H,(H2,8,9,10)
• InChIKey: BFHKYHMCIAMQIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxypyridine-3-carbonitrile
• IUPAC Traditional name: 2,6-dihydroxypyridine-3-carbonitrile
• Synonyms: 2,6-Dihydroxy-3-cyanopyridine

Database IDs

• CAS Number: 35441-10-2
• MDL Number: MFCD11558977
• PubChem SID: 180673655
• PubChem CID: 100608

CALCULATED PROPERTIES

• Acid pKa: 9.667062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1934248
• LogD (pH = 7.4): 1.1911428
• Log P: 1.193454
• Molar Refractivity: 34.2115 cm^3
• Polarizability: 12.545604 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%