{3-[(5-chloropyridin-2-yl)oxy]phenyl}methanamine

• ChemBase ID: 237885
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: n1c(Oc2cc(CN)ccc2)ccc(c1)Cl
• Canonical SMILES: NCc1cccc(c1)Oc1ccc(cn1)Cl
• InChI: InChI=1S/C12H11ClN2O/c13-10-4-5-12(15-8-10)16-11-3-1-2-9(6-11)7-14/h1-6,8H,7,14H2
• InChIKey: SHJOKOUFQANERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(5-chloropyridin-2-yl)oxy]phenyl}methanamine
• IUPAC Traditional name: {3-[(5-chloropyridin-2-yl)oxy]phenyl}methanamine
• Synonyms: {3-[(5-chloropyridin-2-yl)oxy]phenyl}methanamine

Database IDs

• MDL Number: MFCD16082836
• PubChem SID: 164293795
• PubChem CID: 61701315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3947327
• LogD (pH = 7.4): 0.63637483
• Log P: 2.5801313
• Molar Refractivity: 63.7336 cm^3
• Polarizability: 24.996893 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.492

Product Information

• Purity: 95%