5-chloro-2-(pyridin-3-yloxy)aniline dihydrochloride

• ChemBase ID: 17844
• Molecular Formular: C11H11Cl3N2O
• Molecular Mass: 293.57684
• Monoisotopic Mass: 291.99369602
• SMILES: c1(c(cc(cc1)Cl)N)Oc1cnccc1.Cl.Cl
• Canonical SMILES: Clc1ccc(c(c1)N)Oc1cccnc1.Cl.Cl
• InChI: InChI=1S/C11H9ClN2O.2ClH/c12-8-3-4-11(10(13)6-8)15-9-2-1-5-14-7-9;;/h1-7H,13H2;2*1H
• InChIKey: XMPXTHJQACBZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(pyridin-3-yloxy)aniline dihydrochloride
• IUPAC Traditional name: 5-chloro-2-(pyridin-3-yloxy)aniline dihydrochloride
• Synonyms: 5-Chloro-2-(pyridin-3-yloxy)-phenylamine dihydrochloride

Database IDs

• MDL Number: MFCD09997046
• PubChem SID: 160981151
• PubChem CID: 46735532

CALCULATED PROPERTIES

• Acid pKa: 19.724478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9842427
• LogD (pH = 7.4): 2.0303507
• Log P: 2.0309794
• Molar Refractivity: 59.6471 cm^3
• Polarizability: 22.761824 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false