2-N-(4-chlorophenyl)pyridine-2,3-diamine

• ChemBase ID: 238596
• Molecular Formular: C11H10ClN3
• Molecular Mass: 219.6702
• Monoisotopic Mass: 219.05632502
• SMILES: c1(Nc2ccc(Cl)cc2)ncccc1N
• Canonical SMILES: Clc1ccc(cc1)Nc1ncccc1N
• InChI: InChI=1S/C11H10ClN3/c12-8-3-5-9(6-4-8)15-11-10(13)2-1-7-14-11/h1-7H,13H2,(H,14,15)
• InChIKey: BVPIXCUHSLXOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(4-chlorophenyl)pyridine-2,3-diamine
• IUPAC Traditional name: 2-N-(4-chlorophenyl)pyridine-2,3-diamine
• Synonyms: 2-N-(4-chlorophenyl)pyridine-2,3-diamine

Database IDs

• MDL Number: MFCD11201904
• PubChem SID: 164294506
• PubChem CID: 12445422

CALCULATED PROPERTIES

• Acid pKa: 17.327986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0370226
• LogD (pH = 7.4): 2.551221
• Log P: 2.5650754
• Molar Refractivity: 62.206 cm^3
• Polarizability: 23.152788 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.587

Product Information

• Purity: 95%