trichloropyridine-2,4-diamine

• ChemBase ID: 274152
• Molecular Formular: C5H4Cl3N3
• Molecular Mass: 212.46436
• Monoisotopic Mass: 210.94708018
• SMILES: n1c(c(c(c(c1Cl)Cl)N)Cl)N
• Canonical SMILES: Clc1c(N)nc(c(c1N)Cl)Cl
• InChI: InChI=1S/C5H4Cl3N3/c6-1-3(9)2(7)5(10)11-4(1)8/h(H4,9,10,11)
• InChIKey: FGIUJKXQIISHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloropyridine-2,4-diamine
• IUPAC Traditional name: trichloropyridine-2,4-diamine
• Synonyms: 3,5,6-trichloropyridine-2,4-diamine

Database IDs

• MDL Number: MFCD00795936
• PubChem SID: 164330062
• PubChem CID: 18428436

CALCULATED PROPERTIES

• Acid pKa: 19.995605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7201848
• LogD (pH = 7.4): 1.7244357
• Log P: 1.7244902
• Molar Refractivity: 49.0911 cm^3
• Polarizability: 17.654106 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.209

Product Information

• Purity: 95%