N-Butyl-N-(4-hydroxybutyl)nitrosamine - ≥90%(GC) , CAS No.3817-11-6

CAS: 3817-11-6 Cat. No.: N159735 Peso molecular: 174.24 Número EC: 625-015-5

GRADE & PURITY ≥90%(GC)

Synonyms

B0938 | N-Butyl-N-butan-4-ol-nitrosamine | N-Nitroso-N-butyl-N-(4-carboxypropyl)amine | CHEBI:91275 | DTXCID40210 | N-Nitrosobutylbutanolamine | Butyl-butanol(4)-nitrosamin | CAS-3817-11-6 | N-Butyl-N-nitroso-4-aminobutanol | FT-0690989 | Tox21_301263 | 1

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

B0938 | N-Butyl-N-butan-4-ol-nitrosamine | N-Nitroso-N-butyl-N-(4-carboxypropyl)amine | CHEBI:91275 | DTXCID40210 | N-Nitrosobutylbutanolamine | Butyl-butanol(4)-nitrosamin | CAS-3817-11-6 | N-Butyl-N-nitroso-4-aminobutanol | FT-0690989 | Tox21_301263 | 1

Especificaciones y pureza

≥90%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Pureza

≥90%(GC)

Nombres e identificadores

• Pubchem Sid: 488182555
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182555
• Sonrisas canónicas: 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
• Isómeros SMILES: CCCCN(CCCCO)N=O
• RTECS: EL1225000
• Número ONU: 2810
• Grupo de embalaje: I
• Peso molecular: 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
    • Clase Organonitrogen compounds
      • Subclass Organic nitroso compounds

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Light Sensitive,Air Sensitive,Heat Sensitive
• Índice de refracción: 1.47
• Punto de ebullición (°C): 167°C/5mmHg(lit.)
• Peso molecular: 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

Referencias

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]