N-(2-aminoethyl)-5-nitropyridin-2-amine

• ChemBase ID: 150905
• Molecular Formular: C7H10N4O2
• Molecular Mass: 182.1799
• Monoisotopic Mass: 182.08037558
• SMILES: c1cc(ncc1[N+](=O)[O-])NCCN
• Canonical SMILES: NCCNc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C7H10N4O2/c8-3-4-9-7-2-1-6(5-10-7)11(12)13/h1-2,5H,3-4,8H2,(H,9,10)
• InChIKey: ODHSPTHLPCXPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-5-nitropyridin-2-amine
• IUPAC Traditional name: N-(2-aminoethyl)-5-nitropyridin-2-amine
• Synonyms: 2-(2-Aminoethylamino)-5-nitropyridine; 2-(2-Aminoethylamino)-5-nitropyridine; 5-Nitro-2-(2-pyridylaminoethylamine); N-(5-Nitro-2-pyridyl)-1,2-ethanediamine; 2-(2-氨基乙氨)-5-硝基吡啶; N-(5-硝基-2-吡啶基)-1,2-乙二胺

Database IDs

• CAS Number: 29602-39-9
• EC Number: 249-721-4
• MDL Number: MFCD00006254
• PubChem SID: 162245065; 24846881
• PubChem CID: 122425

CALCULATED PROPERTIES

• Acid pKa: 18.524931
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0327737
• LogD (pH = 7.4): -2.1902177
• Log P: -0.034190573
• Molar Refractivity: 48.6787 cm^3
• Polarizability: 17.696632 Å^3
• Polar Surface Area: 94.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128 °C(lit.); 126-128°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 99%
• Empirical Formula (Hill Notation): C7H10N4O2

DETAILS

Sigma Aldrich - 113468

Packaging
10 g in glass bottle