1-N-(pyridin-2-yl)benzene-1,4-diamine

• ChemBase ID: 177149
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: c1c(ccc(c1)Nc1ncccc1)N
• Canonical SMILES: Nc1ccc(cc1)Nc1ccccn1
• InChI: InChI=1S/C11H11N3/c12-9-4-6-10(7-5-9)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
• InChIKey: GIGDUYPRRWGWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(pyridin-2-yl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N-(pyridin-2-yl)benzene-1,4-diamine
• Synonyms: N1-2-Pyridinyl-1,4-benzenediamine Hydrochloride; N-2-Pyridinyl-1,4-benzenediamine Dihydrochloride; N1-(Pyridin-2-yl)benzene-1,4-diamine Dihydrochloride

Database IDs

• CAS Number: 863221-45-8
• PubChem SID: 164233059
• PubChem CID: 10375156

CALCULATED PROPERTIES

• Acid pKa: 18.436054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5848633
• LogD (pH = 7.4): 1.954835
• Log P: 1.9610307
• Molar Refractivity: 57.4012 cm^3
• Polarizability: 21.311531 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P991575

It is used in hair dye compositions.