4-chloro-N-(pyridin-2-ylmethyl)aniline

• ChemBase ID: 260978
• Molecular Formular: C12H11ClN2
• Molecular Mass: 218.68214
• Monoisotopic Mass: 218.06107604
• SMILES: n1c(CNc2ccc(Cl)cc2)cccc1
• Canonical SMILES: Clc1ccc(cc1)NCc1ccccn1
• InChI: InChI=1S/C12H11ClN2/c13-10-4-6-11(7-5-10)15-9-12-3-1-2-8-14-12/h1-8,15H,9H2
• InChIKey: OVDDVEHYLXWBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(pyridin-2-ylmethyl)aniline
• IUPAC Traditional name: 4-chloro-N-(pyridin-2-ylmethyl)aniline
• Synonyms: 4-chloro-N-(pyridin-2-ylmethyl)aniline

Database IDs

• MDL Number: MFCD11058383
• PubChem SID: 164316888
• PubChem CID: 639504

CALCULATED PROPERTIES

• Acid pKa: 19.376541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6214647
• LogD (pH = 7.4): 2.6381245
• Log P: 2.6383412
• Molar Refractivity: 62.9901 cm^3
• Polarizability: 23.851423 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.607

Product Information

• Purity: 95%