N'-cyanopyridine-4-carboximidamide

• ChemBase ID: 87615
• Molecular Formular: C7H6N4
• Molecular Mass: 146.14934
• Monoisotopic Mass: 146.05924621
• SMILES: n1ccc(cc1)/C(=N/C#N)/N
• Canonical SMILES: N#C/N=C(/c1ccncc1)\N
• InChI: InChI=1S/C7H6N4/c8-5-11-7(9)6-1-3-10-4-2-6/h1-4H,(H2,9,11)
• InChIKey: CVKYVZBBRAKHPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyanopyridine-4-carboximidamide
• IUPAC Traditional name: N'-cyanopyridine-4-carboximidamide
• Synonyms: 1-Cyano-2-(pyridin-4-yl)amidine; N'-Cyanopyridine-4-carboximidamide

Database IDs

• MDL Number: MFCD09702431
• PubChem SID: 162074655
• PubChem CID: 19734489

CALCULATED PROPERTIES

• Acid pKa: 19.276999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.121381044
• LogD (pH = 7.4): -0.11978595
• Log P: -0.11976557
• Molar Refractivity: 41.0143 cm^3
• Polarizability: 14.814078 Å^3
• Polar Surface Area: 75.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant