6-(4-chlorobenzenesulfonyl)pyridin-3-amine

• ChemBase ID: 51333
• Molecular Formular: C11H9ClN2O2S
• Molecular Mass: 268.71936
• Monoisotopic Mass: 268.00732622
• SMILES: S(=O)(=O)(c1ncc(N)cc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)c1ccc(cn1)N
• InChI: InChI=1S/C11H9ClN2O2S/c12-8-1-4-10(5-2-8)17(15,16)11-6-3-9(13)7-14-11/h1-7H,13H2
• InChIKey: ZOCZPMIRVLOPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorobenzenesulfonyl)pyridin-3-amine
• IUPAC Traditional name: 6-(4-chlorobenzenesulfonyl)pyridin-3-amine
• Synonyms: 6-[(4-Chlorophenyl)sulphonyl]pyridin-3-amine; 1-[(5-Aminopyridin-2-yl)sulphonyl]-4-chlorobenzene; 3-Amino-6-[(4-chlorophenyl)sulphonyl]pyridine; 6-[(4-Chlorophenyl)sulfonyl]-3-pyridinylamine

Database IDs

• CAS Number: 52117-91-6
• MDL Number: MFCD00084873
• PubChem SID: 162056096
• PubChem CID: 21487071

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0799842
• LogD (pH = 7.4): 2.0799842
• Log P: 2.0799842
• Molar Refractivity: 67.252 cm^3
• Polarizability: 26.539207 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201 °C; 199-201°C

Safety Information

• Storage Warning: Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%