4-{[(2,6-dichloropyridin-4-yl)methylidene]amino}phenol

• ChemBase ID: 84499
• Molecular Formular: C12H8Cl2N2O
• Molecular Mass: 267.11072
• Monoisotopic Mass: 266.00136825
• SMILES: n1c(cc(cc1Cl)/C=N/c1ccc(cc1)O)Cl
• Canonical SMILES: Oc1ccc(cc1)/N=C/c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C12H8Cl2N2O/c13-11-5-8(6-12(14)16-11)7-15-9-1-3-10(17)4-2-9/h1-7,17H
• InChIKey: XCVQHNGOJBGUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,6-dichloropyridin-4-yl)methylidene]amino}phenol
• IUPAC Traditional name: 4-{[(2,6-dichloropyridin-4-yl)methylidene]amino}phenol
• Synonyms: N-[(2,6-Dichloropyrid-4-yl)methylidene]-4-hydroxyaniline

Database IDs

• MDL Number: MFCD02682080
• PubChem SID: 162071615
• PubChem CID: 5709579

CALCULATED PROPERTIES

• Acid pKa: 8.787432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9742787
• LogD (pH = 7.4): 3.957375
• Log P: 3.9747126
• Molar Refractivity: 72.9438 cm^3
• Polarizability: 26.063639 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true