3-chloro-4-(pyridin-3-yloxy)aniline dihydrochloride

• ChemBase ID: 20099
• Molecular Formular: C11H11Cl3N2O
• Molecular Mass: 293.57684
• Monoisotopic Mass: 291.99369602
• SMILES: c1(ccc(N)cc1Cl)Oc1cnccc1.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1cccnc1.Cl.Cl
• InChI: InChI=1S/C11H9ClN2O.2ClH/c12-10-6-8(13)3-4-11(10)15-9-2-1-5-14-7-9;;/h1-7H,13H2;2*1H
• InChIKey: PXLPMQXOMKOALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(pyridin-3-yloxy)aniline dihydrochloride
• IUPAC Traditional name: 3-chloro-4-(pyridin-3-yloxy)aniline dihydrochloride
• Synonyms: 3-Chloro-4-(3-pyridinyloxy)aniline dihydrochloride

Database IDs

• MDL Number: MFCD09879176
• PubChem SID: 160983406
• PubChem CID: 45075256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9801362
• LogD (pH = 7.4): 2.0302987
• Log P: 2.0309794
• Molar Refractivity: 59.6471 cm^3
• Polarizability: 22.786934 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