3-iodo-5-nitropyridin-2-amine

• ChemBase ID: 43420
• Molecular Formular: C5H4IN3O2
• Molecular Mass: 265.00863
• Monoisotopic Mass: 264.93482438
• SMILES: c1c(cnc(c1I)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)I)N
• InChI: InChI=1S/C5H4IN3O2/c6-4-1-3(9(10)11)2-8-5(4)7/h1-2H,(H2,7,8)
• InChIKey: FEADVZZIWYNCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-5-nitropyridin-2-amine
• IUPAC Traditional name: 3-iodo-5-nitropyridin-2-amine
• Synonyms: 2-Amino-3-iodo-5-nitropyridine; 3-Iodo-5-nitro-2-pyridinamine; 3-Iodo-5-nitro-2-pyridinamine; 2-Amino-3-iodo-5-nitropyridine; 3-碘-5-硝基-2-氨基吡啶; 2-氨基-3-碘-5-硝基吡啶

Database IDs

• CAS Number: 25391-56-4
• MDL Number: MFCD07368863
• PubChem SID: 162048183
• PubChem CID: 11623112

CALCULATED PROPERTIES

• Acid pKa: 18.212645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3900319
• LogD (pH = 7.4): 1.3900336
• Log P: 1.3900336
• Molar Refractivity: 48.598 cm^3
• Polarizability: 18.003618 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C; 220°C; 231-236 °C; 231-236°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H4IN3O2

DETAILS

Sigma Aldrich - 694738

Application
Useful starter in azaindole chemistry.1
Packaging
1, 5 g in glass bottle