3-[2-(aminomethyl)-1H-imidazol-4-yl]benzonitrile dihydrochloride

• ChemBase ID: 240671
• Molecular Formular: C11H12Cl2N4
• Molecular Mass: 271.14578
• Monoisotopic Mass: 270.04390176
• SMILES: n1c(c[nH]c1CN)c1cc(C#N)ccc1.Cl.Cl
• Canonical SMILES: NCc1[nH]cc(n1)c1cccc(c1)C#N.Cl.Cl
• InChI: InChI=1S/C11H10N4.2ClH/c12-5-8-2-1-3-9(4-8)10-7-14-11(6-13)15-10;;/h1-4,7H,6,13H2,(H,14,15);2*1H
• InChIKey: SNKMCTXMFJBKBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(aminomethyl)-1H-imidazol-4-yl]benzonitrile dihydrochloride
• IUPAC Traditional name: 3-[2-(aminomethyl)-1H-imidazol-4-yl]benzonitrile dihydrochloride
• Synonyms: 3-[2-(aminomethyl)-1H-imidazol-4-yl]benzonitrile dihydrochloride

Database IDs

• MDL Number: MFCD22392192
• PubChem SID: 164296581
• PubChem CID: 71756604

CALCULATED PROPERTIES

• Acid pKa: 12.889192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5400754
• LogD (pH = 7.4): 0.14721218
• Log P: 0.94288254
• Molar Refractivity: 57.299 cm^3
• Polarizability: 23.322412 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 0.502

Product Information

• Purity: 95%