4-oxo-1,4-dihydropyridine-2-carboximidamide hydrochloride

• ChemBase ID: 246181
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: c1(cc(=O)cc[nH]1)C(=N)N.Cl
• Canonical SMILES: NC(=N)c1cc(=O)cc[nH]1.Cl
• InChI: InChI=1S/C6H7N3O.ClH/c7-6(8)5-3-4(10)1-2-9-5;/h1-3H,(H3,7,8)(H,9,10);1H
• InChIKey: NMFPRLXLIOLPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1,4-dihydropyridine-2-carboximidamide hydrochloride
• IUPAC Traditional name: 4-oxo-1H-pyridine-2-carboximidamide hydrochloride
• Synonyms: 4-oxo-1,4-dihydropyridine-2-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD23144237
• PubChem SID: 164302091
• PubChem CID: 71757901

CALCULATED PROPERTIES

• Acid pKa: 7.2065396
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2511299
• LogD (pH = 7.4): -3.2460532
• Log P: -1.472866
• Molar Refractivity: 49.338 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: 209 - 211°C
• Hydrophobicity(logP): -2.699

Product Information

• Purity: 95%