(E)-N'-cyanopyridine-3-carboximidamide

• ChemBase ID: 44165
• Molecular Formular: C7H6N4
• Molecular Mass: 146.14934
• Monoisotopic Mass: 146.05924621
• SMILES: c1(cccnc1)/C(=N\C#N)/N
• Canonical SMILES: N#C/N=C(\c1cccnc1)/N
• InChI: InChI=1S/C7H6N4/c8-5-11-7(9)6-2-1-3-10-4-6/h1-4H,(H2,9,11)
• InChIKey: AKRJDDPVSSPCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-cyanopyridine-3-carboximidamide
• IUPAC Traditional name: (E)-N'-cyanopyridine-3-carboximidamide
• Synonyms: N'-Cyano-3-pyridinecarboximidamide

Database IDs

• CAS Number: 73631-23-9
• MDL Number: MFCD11553046
• PubChem SID: 162048928
• PubChem CID: 12667601

CALCULATED PROPERTIES

• Acid pKa: 19.211706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1203384
• LogD (pH = 7.4): -0.11977279
• Log P: -0.11976557
• Molar Refractivity: 41.0143 cm^3
• Polarizability: 14.815239 Å^3
• Polar Surface Area: 75.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 223 °C; 222-223°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%