2-[(3-nitropyridin-2-yl)sulfanyl]aniline

• ChemBase ID: 40432
• Molecular Formular: C11H9N3O2S
• Molecular Mass: 247.27306
• Monoisotopic Mass: 247.04154754
• SMILES: c1(c(Sc2c(N)cccc2)nccc1)[N+](=O)[O-]
• Canonical SMILES: Nc1ccccc1Sc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H9N3O2S/c12-8-4-1-2-6-10(8)17-11-9(14(15)16)5-3-7-13-11/h1-7H,12H2
• InChIKey: KWHAFGBGJHCFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-nitropyridin-2-yl)sulfanyl]aniline
• IUPAC Traditional name: 2-[(3-nitropyridin-2-yl)sulfanyl]aniline
• Synonyms: 2-[(3-Nitro-2-pyridinyl)sulfanyl]aniline

Database IDs

• CAS Number: 92316-06-8
• MDL Number: MFCD01936009
• PubChem SID: 162045195
• PubChem CID: 2763488

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6493032
• LogD (pH = 7.4): 2.6498318
• Log P: 2.6498387
• Molar Refractivity: 68.9238 cm^3
• Polarizability: 25.094784 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127 °C; 125.5-127.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%