Carbamic acid,[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, methyl ester (9CI)(CAS No. 55455-45-3) CAS NO.55455-45-3

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Product Details

Keywords

Carbamic acid,[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, methyl ester (9CI)
55455-45-3
98%

Quick Details

ProName: Carbamic acid,[2-(2-methyl-5-nitro-1H-...
CasNo: 55455-45-3
Molecular Formula: C8H12 N4 O4
Appearance: Solid
Application: Organic Chemicals
DeliveryTime: according to client's demand quantity
PackAge: as requested
Port: SHANGHAI
ProductionCapacity: 100 Kilogram/Month
Purity: 99%
Storage: room temperature
Transportation: as requested
LimitNum: 1 Gram

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Details

【Name】
Carbamic acid,[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, methyl ester (9CI)
【Iupac name】
methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate
【CAS Registry number】
55455-45-3
【Synonyms】
NSC293872
【Molecular Formula】
C8H12 N4 O4 (Products with the same molecular formula)
【Molecular Weight】
228.2053
【Inchi】
InChI=1/C8H12N4O4/c1-6-10-5-7(12(14)15)11(6)4-3-9-8(13)16-2/h5H,3-4H2,1-2H3,(H,9,13)
【Canonical SMILES】
CC1=NC=C(N1CCNC(=O)OC)[N+](=O)[O-]
Chemical and Physical Properties
【Density】
1.42g/cm3
【Boiling Point】
463.1°Cat760mmHg
【Refractive Index】
1.593
【Flash Point】
233.9°C
【Computed Properties】
Molecular Weight:228.20528 [g/mol]
Molecular Formula:C8H12N4O4
XLogP3:0.6
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:4
Tautomer Count:2
Exact Mass:228.085855
MonoIsotopic Mass:228.085855
Topological Polar Surface Area:102
Heavy Atom Count:16
Formal Charge:0
Complexity:267
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:29

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