pyridine-2,6-diamine; sulfuric acid

• ChemBase ID: 291800
• Molecular Formular: C5H9N3O4S
• Molecular Mass: 207.20766
• Monoisotopic Mass: 207.03137678
• SMILES: Nc1nc(N)ccc1.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1cccc(n1)N
• InChI: InChI=1S/C5H7N3.H2O4S/c6-4-2-1-3-5(7)8-4;1-5(2,3)4/h1-3H,(H4,6,7,8);(H2,1,2,3,4)
• InChIKey: OSWQRJFRLQAWTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-2,6-diamine; sulfuric acid
• IUPAC Traditional name: 2,6-pyridinediamine; sulfuric acid
• Synonyms: Pyridine-2,6-diamine sulfate

Database IDs

• CAS Number: 146997-97-9
• MDL Number: MFCD07375472
• PubChem SID: 180677331
• PubChem CID: 44558316

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6841582
• LogD (pH = 7.4): -0.9713475
• Log P: 0.28663653
• Molar Refractivity: 33.9289 cm^3
• Polarizability: 11.708931 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%