5-chloro-3-nitropyridin-2-amine

• ChemBase ID: 21470
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])N)Cl
• Canonical SMILES: Clc1cnc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C5H4ClN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8)
• InChIKey: GILTXHIJUUIMPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-nitropyridin-2-amine
• IUPAC Traditional name: 5-chloro-3-nitropyridin-2-amine
• Synonyms: 2-Amino-5-chloro-3-nitropyridine; 5-Chloro-3-nitropyridin-2-amine; 2-Amino-5-chloro-3-nitropyridine; 5-chloro-3-nitropyridin-2-amine; 2-氨基-5-氯-3-硝基吡啶

Database IDs

• CAS Number: 5409-39-2
• EC Number: 000-000-0
• MDL Number: MFCD00092011
• Beilstein Number: 383850
• PubChem SID: 24881488; 160984777
• PubChem CID: 224168

CALCULATED PROPERTIES

• Acid pKa: 15.97413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.715132
• LogD (pH = 7.4): 1.7151338
• Log P: 1.7151338
• Molar Refractivity: 40.0403 cm^3
• Polarizability: 14.509037 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C; 190-195°C; 190-195°C; 193-197 °C(lit.); 193-197°C
• Hydrophobicity(logP): 1.621

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C5H4ClN3O2

DETAILS

Sigma Aldrich - 594202

Packaging
5, 25 g in glass bottle