N-Allylaniline - ≥99%(GC) , CAS No.589-09-3

CAS: 589-09-3 Cat. No.: N159240 Formule: C₉H₁₁N Poids moléculaire: 133.19 Beilstein Registry Number: 12170 Numéro CE: 209-633-9

GRADE & PURITY ≥99%(GC)

Synonyms

N-Allylaniline | N-ALLYL-ANILINE | N-PHENYLALLYLAMINE | Benzenamine, N-2-propenyl- | Q7S639GWXG | SCHEMBL11051 | AKOS000120664 | AI3-10028 | N-prop-2-en-1-ylaniline | UNII-Q7S639GWXG | EN300-20999 | Q165003 | N-Allylphenylamine | NSC 1967 | N-(2-PROPENYL)

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

It is used as a pharmaceutical intermediate.

Specifications

Synonymes

N-Allylaniline | N-ALLYL-ANILINE | N-PHENYLALLYLAMINE | Benzenamine, N-2-propenyl- | Q7S639GWXG | SCHEMBL11051 | AKOS000120664 | AI3-10028 | N-prop-2-en-1-ylaniline | UNII-Q7S639GWXG | EN300-20999 | Q165003 | N-Allylphenylamine | NSC 1967 | N-(2-PROPENYL)

Spécifications et pureté

≥99%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥99%(GC)

Noms et identifiants

Pubchem Sid

488184167

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184167

Sourires canoniques

C=CCNC1=CC=CC=C1

IUPAC Name

N-prop-2-enylaniline

InChIKey

LQFLWKPCQITJIH-UHFFFAOYSA-N

INCHI

1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2

Isomères SMILES

C=CCNC1=CC=CC=C1

Poids moléculaire

133.19

Beilstein

12170

Reaxy-Rn

1099329

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099329&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines
• Direct Parent: Phenylalkylamines
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Secondary amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl 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

Cibles associées (humaines)

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

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

METAP1 Tchem Methionine aminopeptidase 1 (614 Activities)

Discover Target: METAP1

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

HeLa (62764 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Insoluble in water.
• Indice de réfraction: 1.56
• Point d'éclair (°F): 89°C(lit.)
• Point d'éclair (°C): 89°C(lit.)
• Point d'ébullition (°C): 220 °C
• Poids moléculaire: 133.190 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 133.089 Da
• Monoisotopic Mass: 133.089 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 92.900
• 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

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥99% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 589-09-3, the molecular formula is C9H11N, and the molecular weight is 133.19 g/mol. InChIKey LQFLWKPCQITJIH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.