4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butan-1-amine

• ChemBase ID: 798535
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: NCCCCn1cnc(c1)c1cnccc1
• Canonical SMILES: NCCCCn1cnc(c1)c1cccnc1
• InChI: InChI=1S/C12H16N4/c13-5-1-2-7-16-9-12(15-10-16)11-4-3-6-14-8-11/h3-4,6,8-10H,1-2,5,7,13H2
• InChIKey: PZFFSGZBQUSNGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butan-1-amine
• IUPAC Traditional name: 4-[4-(pyridin-3-yl)imidazol-1-yl]butan-1-amine
• Synonyms: 4-(4-(3-pyridyl)imidazol-1-yl)butylamine

Database IDs

• CAS Number: 173838-63-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7196538
• LogD (pH = 7.4): -1.9369056
• Log P: 0.67419374
• Molar Refractivity: 63.9766 cm^3
• Polarizability: 26.048992 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%