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

• ChemBase ID: 51353
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: S(=O)(=O)(c1ncc(N)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)c1ccc(cn1)N
• InChI: InChI=1S/C12H12N2O3S/c1-17-10-3-5-11(6-4-10)18(15,16)12-7-2-9(13)8-14-12/h2-8H,13H2,1H3
• InChIKey: PXKQURRXWNAKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxybenzenesulfonyl)pyridin-3-amine
• IUPAC Traditional name: 6-(4-methoxybenzenesulfonyl)pyridin-3-amine
• Synonyms: 6-[(4-Methoxyphenyl)sulfonyl]-3-pyridinylamine

Database IDs

• MDL Number: MFCD16140353
• PubChem SID: 162056116
• PubChem CID: 50853243

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3182683
• LogD (pH = 7.4): 1.3182683
• Log P: 1.3182683
• Molar Refractivity: 68.9104 cm^3
• Polarizability: 27.167011 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%