2,4-dichloro-N-(pyridin-3-ylmethyl)aniline

• ChemBase ID: 259286
• Molecular Formular: C12H10Cl2N2
• Molecular Mass: 253.1272
• Monoisotopic Mass: 252.02210369
• SMILES: c1(cc(ccc1NCc1cnccc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)NCc1cccnc1
• InChI: InChI=1S/C12H10Cl2N2/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2
• InChIKey: HNQDMSRGKGZQMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-N-(pyridin-3-ylmethyl)aniline
• IUPAC Traditional name: 2,4-dichloro-N-(pyridin-3-ylmethyl)aniline
• Synonyms: 2,4-dichloro-N-(pyridin-3-ylmethyl)aniline

Database IDs

• MDL Number: MFCD00113737
• PubChem SID: 164315196
• PubChem CID: 2804511

CALCULATED PROPERTIES

• Acid pKa: 17.486807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0879679
• LogD (pH = 7.4): 3.1598945
• Log P: 3.160914
• Molar Refractivity: 68.3171 cm^3
• Polarizability: 25.733242 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 3.426

Product Information

• Purity: 95%