6-(4-chloro-3,5-dimethylphenoxy)pyridin-3-amine

• ChemBase ID: 101008
• Molecular Formular: C13H13ClN2O
• Molecular Mass: 248.70812
• Monoisotopic Mass: 248.07164073
• SMILES: c1(c(cc(cc1C)Oc1ncc(N)cc1)C)Cl
• Canonical SMILES: Nc1ccc(nc1)Oc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C13H13ClN2O/c1-8-5-11(6-9(2)13(8)14)17-12-4-3-10(15)7-16-12/h3-7H,15H2,1-2H3
• InChIKey: PALZTNXUZXQEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chloro-3,5-dimethylphenoxy)pyridin-3-amine
• IUPAC Traditional name: 6-(4-chloro-3,5-dimethylphenoxy)pyridin-3-amine
• Synonyms: 6-(4-chloro-3,5-dimethylphenoxy)pyridin-3-amine

Database IDs

• CAS Number: 218457-66-0
• MDL Number: MFCD00052645
• PubChem SID: 162087475
• PubChem CID: 2798075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.651966
• LogD (pH = 7.4): 3.6522756
• Log P: 3.6522796
• Molar Refractivity: 70.043 cm^3
• Polarizability: 26.286812 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%