6-chloro-3-nitropyridin-2-amine

• ChemBase ID: 67369
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: c1(c(ccc(n1)Cl)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1N)Cl
• InChI: InChI=1S/C5H4ClN3O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H,(H2,7,8)
• InChIKey: WERABQRUGJIMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-nitropyridin-2-amine
• IUPAC Traditional name: 6-chloro-3-nitropyridin-2-amine
• Synonyms: 2-Amino-3-nitro-6-chloropyridine; 6-Chloro-3-nitro-2-pyridinamine; 2-Amino-6-chloro-3-nitro-pyridine; 6-Chloro-3-nitropyridin-2-ylamine; 6-Amino-2-chloro-5-nitropyridine; 2-Amino-6-chloro-3-nitropyridine; 2-Amino-6-chloro-3-nitropyridine; 6-chloro-3-nitropyridin-2-amine; 6-Chloro-3-nitropyridin-2-amine; 2-Amino-6-chloro-3-nitropyridine 98%; 2-氨基-3-硝基-6-氯吡啶

Database IDs

• CAS Number: 136901-10-5; 27048-04-0
• MDL Number: MFCD00044350
• PubChem SID: 162033104
• PubChem CID: 2724035

CALCULATED PROPERTIES

• Acid pKa: 15.625638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.935311
• LogD (pH = 7.4): 1.935311
• Log P: 1.935311
• Molar Refractivity: 41.1016 cm^3
• Polarizability: 14.563345 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Yellow Solid
• Melting Point: 194.5-195.4°C; 195-197°C; 197 - 199°C
• Hydrophobicity(logP): 1.621

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

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