3-(pyridin-2-yl)aniline dihydrochloride

• ChemBase ID: 87912
• Molecular Formular: C11H12Cl2N2
• Molecular Mass: 243.13238
• Monoisotopic Mass: 242.03775375
• SMILES: n1c(cccc1)c1cccc(c1)N.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)c1ccccn1.Cl.Cl
• InChI: InChI=1S/C11H10N2.2ClH/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;;/h1-8H,12H2;2*1H
• InChIKey: PJNDCKBACHNFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)aniline dihydrochloride
• IUPAC Traditional name: 3-(pyridin-2-yl)aniline dihydrochloride
• Synonyms: 2-(3-Aminophenyl)pyridine dihydrochloride; 3-(Pyridin-2-yl)aniline dihydrochloride

Database IDs

• CAS Number: 1170936-92-1
• MDL Number: MFCD08235170
• PubChem SID: 162074952
• PubChem CID: 44119384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9182556
• LogD (pH = 7.4): 1.9591802
• Log P: 1.9597231
• Molar Refractivity: 53.3657 cm^3
• Polarizability: 21.627312 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%