methyl 2-(4-nitro-1H-imidazol-1-yl)acetate

• ChemBase ID: 144602
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: COC(=O)Cn1cc(nc1)[N+](=O)[O-]
• Canonical SMILES: COC(=O)Cn1cnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O4/c1-13-6(10)3-8-2-5(7-4-8)9(11)12/h2,4H,3H2,1H3
• InChIKey: LCKCAKPRNOIOBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-nitro-1H-imidazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-nitroimidazol-1-yl)acetate
• Synonyms: (4-Nitro-imidazol-1-yl)-acetic acid methyl ester; Methyl (4-nitro-1-imidazolyl)acetate; (4-硝基咪唑-1-基)乙酸甲酯; (4-硝基-1-咪唑基)乙酸甲酯

Database IDs

• CAS Number: 13230-21-2
• MDL Number: MFCD00621268
• PubChem SID: 162238814; 24883562
• PubChem CID: 3103698

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2367705
• LogD (pH = 7.4): 0.23677094
• Log P: 0.23677094
• Molar Refractivity: 42.4014 cm^3
• Polarizability: 15.561056 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-147 °C

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: 97%
• Empirical Formula (Hill Notation): C6H7N3O4

DETAILS

Sigma Aldrich - 649708

Packaging
1 g in glass bottle