2-amino-5-chloropyridine-3-sulfonyl chloride

• ChemBase ID: 53808
• Molecular Formular: C5H4Cl2N2O2S
• Molecular Mass: 227.06846
• Monoisotopic Mass: 225.93705374
• SMILES: S(=O)(=O)(c1c(ncc(c1)Cl)N)Cl
• Canonical SMILES: Clc1cnc(c(c1)S(=O)(=O)Cl)N
• InChI: InChI=1S/C5H4Cl2N2O2S/c6-3-1-4(12(7,10)11)5(8)9-2-3/h1-2H,(H2,8,9)
• InChIKey: DMEATHTWRKQAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chloropyridine-3-sulfonyl chloride
• IUPAC Traditional name: 2-amino-5-chloropyridine-3-sulfonyl chloride
• Synonyms: 2-Amino-5-chloro-pyridine-3-sulfonyl chloride; 2-amino-5-chloropyridine-3-sulfonyl chloride

Database IDs

• CAS Number: 163137-45-9
• MDL Number: MFCD12402514
• PubChem SID: 162058571
• PubChem CID: 19378717

CALCULATED PROPERTIES

• Acid pKa: 16.915506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0714492
• LogD (pH = 7.4): 1.0714526
• Log P: 1.0714526
• Molar Refractivity: 47.914 cm^3
• Polarizability: 18.732336 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.818

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%