pentyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

• ChemBase ID: 85208
• Molecular Formular: C11H13Cl3N2O2
• Molecular Mass: 311.59212
• Monoisotopic Mass: 310.00426071
• SMILES: n1c(c(c(c(c1C(=O)OCCCCC)Cl)N)Cl)Cl
• Canonical SMILES: CCCCCOC(=O)c1nc(Cl)c(c(c1Cl)N)Cl
• InChI: InChI=1S/C11H13Cl3N2O2/c1-2-3-4-5-18-11(17)9-6(12)8(15)7(13)10(14)16-9/h2-5H2,1H3,(H2,15,16)
• InChIKey: KQYCKQCWZBLLBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
• IUPAC Traditional name: pentyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
• Synonyms: pentyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

Database IDs

• MDL Number: MFCD00546821
• PubChem SID: 162072324
• PubChem CID: 1556894

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9167535
• LogD (pH = 7.4): 3.9167535
• Log P: 3.9167535
• Molar Refractivity: 74.2051 cm^3
• Polarizability: 28.300339 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true