methyl 2-(2-nitro-1H-imidazol-1-yl)acetate

• ChemBase ID: 148472
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: COC(=O)Cn1ccnc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nccn1CC(=O)OC
• InChI: InChI=1S/C6H7N3O4/c1-13-5(10)4-8-3-2-7-6(8)9(11)12/h2-3H,4H2,1H3
• InChIKey: KXEHVMQCOHOQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-nitro-1H-imidazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(2-nitroimidazol-1-yl)acetate
• Synonyms: Methyl 2-nitro-1-imidazoleacetate; 1-乙氧基甲基-1H-咪唑

Database IDs

• CAS Number: 22813-31-6
• EC Number: 245-243-5
• MDL Number: MFCD00192308
• PubChem SID: 24865346; 162242647
• PubChem CID: 89851

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3265634
• LogD (pH = 7.4): 0.32656342
• Log P: 0.32656342
• Molar Refractivity: 41.5612 cm^3
• Polarizability: 15.565917 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97 °C(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H7N3O4

DETAILS

Sigma Aldrich - 408026

Packaging
500 mg in glass bottle