Dicyclohexylmethane 4,4'-Diisocyanate (mixture of isomers)(HMDI) - ≥90%(GC) , CAS No.5124-30-1

CAS: 5124-30-1 Cat. No.: D155475 Molecular Weight: 262.35 EC Number: 225-863-2

GRADE & PURITY ≥90%(GC)

Synonyms

HMDI | AKOS000120188 | Cyclohexane, 1,1'-methylenebis[4-isocyanato-, (trans,trans)- | D2380 | SCHEMBL8733246 | TRANS-TRANS-METHYLENEBIS(4-CYCLOHEXYLISOCYANATE) | Isocyanic acid, methylenedi-4,1-cyclohexylene ester, cis,cis- | 4,4'-Diisocyanatodicyclohexyl

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

4,4′-Methylenebis(cyclohexyl isocyanate), mixture of isomers (HMDI) is an aromatic diisocyanate with good mechanical properties. It is light stable and is resistant to hydrolysis. It is majorly used in the synthesis of polyurethane.
Application
HMDI forms NCO linkages which can be used in the synthesis of polyurethanes for a variety of biomedical applications.

Specifications

Synonyms

HMDI | AKOS000120188 | Cyclohexane, 1, 1'-methylenebis[4-isocyanato-, (trans, trans)- | D2380 | SCHEMBL8733246 | TRANS-TRANS-METHYLENEBIS(4-CYCLOHEXYLISOCYANATE) | Isocyanic acid, methylenedi-4, 1-cyclohexylene ester, cis, cis- | 4, 4'-Diisocyanatodicyclohexyl

Specifications & Purity

≥90%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥90%(GC)

Names and Identifiers

• Canonical Smiles: C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O
• IUPAC Name: 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
• InChIKey: KORSJDCBLAPZEQ-UHFFFAOYSA-N
• INCHI: 1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2
• Isomeric SMILES: C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O
• RTECS: NQ9250000
• UN Number: 2206
• Packing Group: II
• Molecular Weight: 262.35
• Reaxy-Rn: 2217800
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2217800&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Isocyanates

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Isocyanates
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocyanates
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O.
• External Descriptors: diisocyanate

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

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water; Soluble in Acetone
• Sensitivity: Moisture sensitive；Heat sensitive
• Refractive Index: 1.5
• Boil Point(°C): 168 °C/1.5 mmHg
• Molecular Weight: 262.350 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 262.168 Da
• Monoisotopic Mass: 262.168 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 332.000
• 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

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