6-oxo-1,6-dihydropyridine-2-carboximidamide dihydrochloride

• ChemBase ID: 245917
• Molecular Formular: C6H9Cl2N3O
• Molecular Mass: 210.06116
• Monoisotopic Mass: 209.01226728
• SMILES: [nH]1c(C(=N)N)cccc1=O.Cl.Cl
• Canonical SMILES: NC(=N)c1cccc(=O)[nH]1.Cl.Cl
• InChI: InChI=1S/C6H7N3O.2ClH/c7-6(8)4-2-1-3-5(10)9-4;;/h1-3H,(H3,7,8)(H,9,10);2*1H
• InChIKey: IAPNHVLFLGEMBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1,6-dihydropyridine-2-carboximidamide dihydrochloride
• IUPAC Traditional name: 6-oxo-1H-pyridine-2-carboximidamide dihydrochloride
• Synonyms: 6-oxo-1,6-dihydropyridine-2-carboximidamide dihydrochloride

Database IDs

• MDL Number: MFCD23144177
• PubChem SID: 164301827
• PubChem CID: 71757826

CALCULATED PROPERTIES

• Acid pKa: 7.8631144
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.299842
• LogD (pH = 7.4): -1.9338957
• Log P: -1.3514087
• Molar Refractivity: 49.7669 cm^3
• Polarizability: 13.665992 Å^3
• Polar Surface Area: 78.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -1.724

Product Information

• Purity: 95%