5-iodo-3-nitropyridin-2-amine

• ChemBase ID: 92395
• Molecular Formular: C5H4IN3O2
• Molecular Mass: 265.00863
• Monoisotopic Mass: 264.93482438
• SMILES: n1c(c(cc(c1)I)[N+](=O)[O-])N
• Canonical SMILES: Ic1cnc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C5H4IN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8)
• InChIKey: MDJUWRHSXKZSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25391-57-5
• MDL Number: MFCD04038464
• PubChem SID: 24883080; 162079093
• PubChem CID: 3384468

CALCULATED PROPERTIES

• Acid pKa: 15.932814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0400302
• LogD (pH = 7.4): 2.0400336
• Log P: 2.0400336
• Molar Refractivity: 48.598 cm^3
• Polarizability: 17.99929 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-219 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• 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: 97%; 98%
• Empirical Formula (Hill Notation): C5H4IN3O2

DETAILS

Sigma Aldrich - 640166

Packaging
1, 5 g in glass bottle