5-bromo-3-nitropyridin-2-amine

• ChemBase ID: 9993
• Molecular Formular: C5H4BrN3O2
• Molecular Mass: 218.00816
• Monoisotopic Mass: 216.94868838
• SMILES: O=[N+]([O-])c1c(N)ncc(c1)Br
• Canonical SMILES: Brc1cnc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C5H4BrN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8)
• InChIKey: QOOCOFOGYRQPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-nitropyridin-2-amine
• IUPAC Traditional name: 5-bromo-3-nitropyridin-2-amine
• Synonyms: 2-Amino-5-bromo-3-nitropyridine; 5-bromo-3-nitropyridin-2-amine; 2-Amino-5-bromo-3-nitropyridine; 5-Bromo-3-nitropyridin-2-amine; 2-氨基-5-溴-3-硝基吡啶

Database IDs

• CAS Number: 6945-68-2
• MDL Number: MFCD00047441
• Beilstein Number: 383851
• PubChem SID: 160973300; 24863473
• PubChem CID: 138878

CALCULATED PROPERTIES

• Acid pKa: 15.922957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8798388
• LogD (pH = 7.4): 1.8798417
• Log P: 1.8798418
• Molar Refractivity: 42.8583 cm^3
• Polarizability: 15.611106 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 208°C; 205-208 °C(lit.); 206-210°C; 208-210°C
• Hydrophobicity(logP): 1.771

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H4BrN3O2

DETAILS

Sigma Aldrich - 376884

Packaging
1, 5 g in glass bottle