5-nitropyrimidin-2-amine

• ChemBase ID: 16320
• Molecular Formular: C4H4N4O2
• Molecular Mass: 140.10016
• Monoisotopic Mass: 140.03342539
• SMILES: n1c(ncc(c1)[N+](=O)[O-])N
• Canonical SMILES: Nc1ncc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7)
• InChIKey: SSHFCFRJYJIJDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitropyrimidin-2-amine
• IUPAC Traditional name: 5-nitropyrimidin-2-amine
• Synonyms: 2-Amino-5-nitropyrimidine; 5-nitropyrimidin-2-amine; 5-Nitropyridin-2-ylamine; 5-Nitro-2-pyridinamine; 5-Nitro-2-aminopyridine; NSC 23774; 2-Amino-5-nitropyrimidine; 5-Nitropyrimidin-2-amine; 2-氨基-5-硝基嘧啶

Database IDs

• CAS Number: 3073-77-6; 4214-76-0
• EC Number: 221-348-1
• MDL Number: MFCD00006103
• PubChem SID: 160979627; 24891172
• PubChem CID: 76490

CALCULATED PROPERTIES

• Acid pKa: 14.8272295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16042031
• LogD (pH = 7.4): -0.1604203
• Log P: -0.16042028
• Molar Refractivity: 33.6892 cm^3
• Polarizability: 11.726751 Å^3
• Polar Surface Area: 94.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 235-237 °C(lit.); 235-237°C; 235-237°C; 235-238°C; 235-238°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C4H4N4O2

DETAILS

Sigma Aldrich - A70836

Packaging
1, 5 g in glass bottle
250 mg in glass bottle

REFERENCES

• Francotte, P., et al.: Bioorg. Med. Chem., 16, 9948 (2008)