CAS 39070-13-8 Ethyl 1-methyl-2-nitro-1H-imidazole-5-carboxylate (HCID 329608)

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Basic information

CAS: 39070-13-8
Standard SMILES: CCOC(=O)c1cnc([N+](=O)[O-])n1C
InChIKey: VRARWXJAWCRJCX-UHFFFAOYSA-N
Molecular formula: C7H9N3O4
Average molar mass: 199.16 g/mol
Monoisotopic mass: 199.05930578

Names & identifiers

Preferred name: Ethyl 1-methyl-2-nitro-1H-imidazole-5-carboxylate
IUPAC: ethyl 3-methyl-2-nitroimidazole-4-carboxylate
English name: Ethyl 3-Methyl-2-nitro-3H-iMidazole-4-carboxylate
Molecular formula: C7H9N3O4
Molecular weight: 199.16

Names & synonyms

39070-13-8Ethyl 1-methyl-2-nitro-1H-imidazole-5-carboxylateETHYL 3-METHYL-2-NITRO-3H-IMIDAZOLE-4-CARBOXYLATEethyl 3-methyl-2-nitroimidazole-4-carboxylateEthyl 1-Methyl-2-nitroiMidazole-5-carboxylateMFCD17926380NSC3133985-carbethoxy-1-methyl-2-nitroimidazoleSCHEMBL1978459DTXSID60317247VRARWXJAWCRJCX-UHFFFAOYSA-NAKOS027252914

Show more names

1-methyl-2-nitro-1H-imidazole-5-carboxylateethyl 1-N-methyl-2-nitro-1H-imidazole-5-carboxylateEthyl 3-Methyl-2-nitro-3H-iMidazole-4-carboxylate-51H-IMidazole-5-carboxylic acid, 1-Methyl-2-nitro-, ethyl ester

NSC-313398AS-37786SY242479DB-095925ethyl 3-methyl-2-nitro-imidazole-4-carboxylateEthyl1-methyl-2-nitro-1H-imidazole-5-carboxylateF468484

Database identifiers

CAS: 39070-13-8
PubChem CID: 329608
DTXSID

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 89.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 240

Physicochemical properties

Boiling point: 379.2 · 379.2±34.0 °C(Predicted)
Density: 1.42 · 1.42±0.1 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: -1.61 · -1.61±0.25(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C7H9N3O4/c1-3-14-6(11)5-4-8-7(9(5)2)10(12)13/h4H,3H2,1-2H3
InChIKey: VRARWXJAWCRJCX-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)N(C)C(C(OCC)=O)=CN=1

Chemistry & industry

Applications

UsesEthyl 3-Methyl-2-nitro-3H-iMidazole-4-carboxylate is a pharmaceutical intermediate compound that can be used in organic synthetic materials or pharmaceutical product preparation.