O-tert-Butyl-N,N'-diisopropylisourea - ≥98%(N) , CAS No.71432-55-8

CAS: 71432-55-8 Cat. No.: O141500 Molecular Weight: 200.33 EC Number: 846-712-2

GRADE & PURITY ≥98%(N)

Synonyms

AKOS015841729 | imidazole-1-yl-acetic acid | tert-Butyl N,N'-diisopropylcarbamimidate | MFCD06657672 | o-t-butyl-n,n'-diisopropylisourea | O-t-butyl-N,N'-diisopropylpseudourea | Sodium o-benzosulfimide | Mezlocilina [INN-Spanish] | O-tert-butyl-N,N'-diiso

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AKOS015841729 | imidazole-1-yl-acetic acid | tert-Butyl N, N'-diisopropylcarbamimidate | MFCD06657672 | o-t-butyl-n, n'-diisopropylisourea | O-t-butyl-N, N'-diisopropylpseudourea | Sodium o-benzosulfimide | Mezlocilina [INN-Spanish] | O-tert-butyl-N, N'-diiso

Specifications & Purity

≥98%(N)

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

≥98%(N)

Names and Identifiers

• Pubchem Sid: 504765924
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765924
• Canonical Smiles: CC(C)NC(=NC(C)C)OC(C)(C)C
• IUPAC Name: tert-butyl N,N'-di(propan-2-yl)carbamimidate
• InChIKey: FESDUDPSRMWIDL-UHFFFAOYSA-N
• INCHI: 1S/C11H24N2O/c1-8(2)12-10(13-9(3)4)14-11(5,6)7/h8-9H,1-7H3,(H,12,13)
• Isomeric SMILES: CC(C)NC(=NC(C)C)OC(C)(C)C
• Molecular Weight: 200.33
• Reaxy-Rn: 1764410
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1764410&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboximidic acids and derivatives
      • Subclass Carboximidic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboximidic acids and derivatives
• Subclass: Carboximidic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoureas
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isourea - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isoureas. These are organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl).
• 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: Moisture Sensitive,Heat Sensitive
• Refractive Index: 1.4240 to 1.4280
• Flash Point(°C): 135 °C
• Boil Point(°C): 61°C/10mmHg(lit.)
• Molecular Weight: 200.320 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 200.189 Da
• Monoisotopic Mass: 200.189 Da
• Topological Polar Surface Area: 33.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 190.000
• 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

References

1. Yuchun Qiao, Haifeng Dong, Xueji Zhang.  (2020)  A Versatile Sunscreen with Minimal ROS Damage and Low Permeability.  ACS Applied Materials & Interfaces,      [PMID:31920066] [10.1021/acsami.9b18996]