N,N'-Diisopropyl-O-(4-nitrobenzyl)isourea [for HPLC Labeling] - ≥95%(HPLC) , CAS No.2978-11-2

CAS: 2978-11-2 Cat. No.: N159217 Molecular Weight: 279.34 EC Number: 221-027-6

GRADE & PURITY ≥95%(HPLC)

Synonyms

AB01889 | 1,3-Diisopropyl-2-(4-nitrobenzyl)isourea | Carbamimidic acid,N,N'-bis(1-methylethyl)-, (4-nitrophenyl)methyl ester | N,N'-DIISOPROPYL-O-(4-NITROBENZYL)ISOUREA [FOR HPLC LABELING] | O-p-Nitrobenzyl-N,N'-diisopropylisourea | DTXSID30883545 | O-p-N

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AB01889 | 1, 3-Diisopropyl-2-(4-nitrobenzyl)isourea | Carbamimidic acid, N, N'-bis(1-methylethyl)-, (4-nitrophenyl)methyl ester | N, N'-DIISOPROPYL-O-(4-NITROBENZYL)ISOUREA [FOR HPLC LABELING] | O-p-Nitrobenzyl-N, N'-diisopropylisourea | DTXSID30883545 | O-p-N

Specifications & Purity

≥95%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(C)NC(=NC(C)C)OCC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: (4-nitrophenyl)methyl N,N'-di(propan-2-yl)carbamimidate
• InChIKey: FYDMCLCYYCIDMZ-UHFFFAOYSA-N
• INCHI: 1S/C14H21N3O3/c1-10(2)15-14(16-11(3)4)20-9-12-5-7-13(8-6-12)17(18)19/h5-8,10-11H,9H2,1-4H3,(H,15,16)
• Isomeric SMILES: CC(C)NC(=NC(C)C)OCC1=CC=C(C=C1)[N+](=O)[O-]
• Molecular Weight: 279.34
• Reaxy-Rn: 6779829
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6779829&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Isoureas Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboximidamides Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Isourea - C-nitro compound - Organic nitro compound - Carboximidic acid derivative - Organic oxoazanium - Carboximidamide - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light Sensitive,Moisture Sensitive,Heat Sensitive
• Melt Point(°C): 44 °C
• Molecular Weight: 279.330 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 279.158 Da
• Monoisotopic Mass: 279.158 Da
• Topological Polar Surface Area: 79.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 329.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1