6-chloro-N-(4-methoxyphenyl)pyridin-2-amine

• ChemBase ID: 50031
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: n1c(Nc2ccc(cc2)OC)cccc1Cl
• Canonical SMILES: COc1ccc(cc1)Nc1cccc(n1)Cl
• InChI: InChI=1S/C12H11ClN2O/c1-16-10-7-5-9(6-8-10)14-12-4-2-3-11(13)15-12/h2-8H,1H3,(H,14,15)
• InChIKey: YVKOXAULEULELT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(4-methoxyphenyl)pyridin-2-amine
• IUPAC Traditional name: 6-chloro-N-(4-methoxyphenyl)pyridin-2-amine
• Synonyms: 6-Chloro-N-(4-methoxyphenyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD13562840
• PubChem SID: 162054794
• PubChem CID: 53410281

CALCULATED PROPERTIES

• Acid pKa: 17.14295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4564683
• LogD (pH = 7.4): 3.4565067
• Log P: 3.4565072
• Molar Refractivity: 65.0301 cm^3
• Polarizability: 24.606836 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false