1-N-(pyridin-4-yl)benzene-1,3-diamine dihydrochloride

• ChemBase ID: 261263
• Molecular Formular: C11H13Cl2N3
• Molecular Mass: 258.14702
• Monoisotopic Mass: 257.04865279
• SMILES: N(c1cc(N)ccc1)c1ccncc1.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)Nc1ccncc1.Cl.Cl
• InChI: InChI=1S/C11H11N3.2ClH/c12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10;;/h1-8H,12H2,(H,13,14);2*1H
• InChIKey: BYPMOQZKCFQHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(pyridin-4-yl)benzene-1,3-diamine dihydrochloride
• IUPAC Traditional name: 1-N-(pyridin-4-yl)benzene-1,3-diamine dihydrochloride
• Synonyms: 1-N-(pyridin-4-yl)benzene-1,3-diamine dihydrochloride

Database IDs

• MDL Number: MFCD12912839
• PubChem SID: 164317173
• PubChem CID: 45791758

CALCULATED PROPERTIES

• Acid pKa: 19.640413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33606386
• LogD (pH = 7.4): 0.83015007
• Log P: 1.3665732
• Molar Refractivity: 57.0877 cm^3
• Polarizability: 21.309582 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.868

Product Information

• Purity: 95%