3-chloro-4-(pyridin-3-ylmethoxy)aniline

• ChemBase ID: 256729
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: c1(cc(N)ccc1OCc1cnccc1)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)OCc1cccnc1
• InChI: InChI=1S/C12H11ClN2O/c13-11-6-10(14)3-4-12(11)16-8-9-2-1-5-15-7-9/h1-7H,8,14H2
• InChIKey: HLUUSUYPMJJHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(pyridin-3-ylmethoxy)aniline
• IUPAC Traditional name: 3-chloro-4-(pyridin-3-ylmethoxy)aniline
• Synonyms: 3-chloro-4-(pyridin-3-ylmethoxy)aniline

Database IDs

• MDL Number: MFCD08699390
• PubChem SID: 164312639
• PubChem CID: 16794144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0167396
• LogD (pH = 7.4): 2.0964036
• Log P: 2.097494
• Molar Refractivity: 64.4821 cm^3
• Polarizability: 24.561914 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.886

Product Information

• Purity: 95%