4-Methylcyclohexylamine (cis- and trans- mixture) - ≥99% , CAS No.6321-23-9

CAS: 6321-23-9 Cat. No.: M158850 Molecular Weight: 113.2 Beilstein Registry Number: 12(4)112 EC Number: 228-673-8

GRADE & PURITY ≥99%

Synonyms

SC 5233 | UNII-M9AY9BSI41 | A5111 | Cyclohexylamine, 4-methyl- | 4-Methylcyclohexylamine | 4-Methyl-cyclohexylamine | NSC 11037 | p-Aminocyclohexylmethane | Q27453111 | 4-Methylcyclohexylamine, cis- | 4-Methylcyclohexylamine, trans- | BB 0259385 | CIS-4-M

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Describtion:

Trans-4-methylcyclohexylamine is a spermidine synthase inhibitor

Specifications

Synonyms

SC 5233 | UNII-M9AY9BSI41 | A5111 | Cyclohexylamine, 4-methyl- | 4-Methylcyclohexylamine | 4-Methyl-cyclohexylamine | NSC 11037 | p-Aminocyclohexylmethane | Q27453111 | 4-Methylcyclohexylamine, cis- | 4-Methylcyclohexylamine, trans- | BB 0259385 | CIS-4-M

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1CCC(CC1)N
• IUPAC Name: 4-methylcyclohexan-1-amine
• InChIKey: KSMVBYPXNKCPAJ-UHFFFAOYSA-N
• INCHI: 1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3
• Isomeric SMILES: CC1CCC(CC1)N
• WGK Germany: 3
• Molecular Weight: 113.2
• Beilstein: 12(4)112
• Reaxy-Rn: 635741
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635741&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Cyclohexylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclohexylamines
• Alternative Parents: Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexylamine - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Amine - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine 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: Air Sensitive
• Refractive Index: 1.45
• Flash Point(°F): 80.6 °F
• Flash Point(°C): 27°C(lit.)
• Boil Point(°C): 152°C(lit.)
• Molecular Weight: 113.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 113.12 Da
• Monoisotopic Mass: 113.12 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 62.800
• 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. Xingan Cheng, Huiqing He, Wen-Xiong Wang, Fangyun Dong, Hanhui Zhang, Jingmin Ye, Chuncan Tan, Yuehua Wu, Xiaojing Lv, Xuhong Jiang, Xiangjing Qin.  (2020)  Semi-synthesis and characterization of some new matrine derivatives as insecticidal agents.  PEST MANAGEMENT SCIENCE,  76  (8): (2711-2719).  [PMID:32166856] [10.1002/ps.5817]