N-Butyl-N-(4-hydroxybutyl)nitrosamine - 10mM in DMSO , CAS No.3817-11-6

CAS: 3817-11-6 Cat. No.: N427234 Molecular Weight: 174.24 EC Number: 625-015-5

GRADE & PURITY 10mM in DMSO

Synonyms

N-Butyl-N-(4-hydroxybutyl)nitrosamine|3817-11-6|N-butyl-N-(4-hydroxybutyl)nitrous amide|1-Butanol, 4-(butylnitrosoamino)-|Butylhydroxybutylnitrosamine|Butylbutanolnitrosamine|4-Hydroxybutylbutylnitrosamine|4-(Butylnitrosamino)-1-butanol|N-Nitroso-N-butyl-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

N-Butyl-N-(4-hydroxybutyl)nitrosamine | 3817-11-6 | N-butyl-N-(4-hydroxybutyl)nitrous amide | 1-Butanol, 4-(butylnitrosoamino)- | Butylhydroxybutylnitrosamine | Butylbutanolnitrosamine | 4-Hydroxybutylbutylnitrosamine | 4-(Butylnitrosamino)-1-butanol | N-Nitroso-N-butyl-

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CCCCN(CCCCO)N=O
• IUPAC Name: N-butyl-N-(4-hydroxybutyl)nitrous amide
• InChIKey: DIKPQFXYECAYPC-UHFFFAOYSA-N
• INCHI: 1S/C8H18N2O2/c1-2-3-6-10(9-12)7-4-5-8-11/h11H,2-8H2,1H3
• Isomeric SMILES: CCCCN(CCCCO)N=O
• RTECS: EL1225000
• UN Number: 2810
• Packing Group: I
• Molecular Weight: 174.24
• Reaxy-Rn: 2080574
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2080574&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic nitroso compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic N-nitroso compounds
• Alternative Parents: Alkanolamines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic n-nitroso compound - Alkanolamine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic n-nitroso compounds. These are organic compounds containing a n-nitroso group -NN=O.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light Sensitive,Air Sensitive,Heat Sensitive
• Refractive Index: 1.47
• Boil Point(°C): 167°C/5mmHg(lit.)
• Molecular Weight: 174.240 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 174.137 Da
• Monoisotopic Mass: 174.137 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 109.000
• 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. Kangkang Liu, Lining Wang, Jing Peng, Yuanji Lyu, Yiming Li, Dengyi Duan, Wenyi Zhang, Guojiang Wei, Taipeng Li, Yuanjie Niu, Yang Zhao.  (2024)  Drug-Loaded Bacillus Calmette–Guérin Bacteria for Immuno-Chemo Combo Therapy in Bladder Cancer.  ADVANCED MATERIALS,      [PMID:38330363] [10.1002/adma.202310735]