4-Phenylbutylamine - ≥98% , CAS No.13214-66-9

CAS: 13214-66-9 Cat. No.: P160136 Molecular Weight: 149.24 EC Number: 236-186-7 PubChem CID: 83242

GRADE & PURITY ≥98%

Synonyms

CHEBI:44814 | Cholesterol-alpha-epoxide | 4-phenylbutan-1-amine | 4-PHENYL-N-BUTYLAMINE | AGNFWIZBEATIAK-UHFFFAOYSA- | InChI=1/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2 | SY049656 | 4-Phenylbutylamine, 98% | 1tni | PD006318 | 1utp | EINEC

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Usually used in direct solvent-free amination of multi-walled carbon nanotubes,and also used as internal standard during solid-phase micro-extraction by GC technique for detection of amphetamines in urine.

Specifications

Synonyms

CHEBI:44814 | Cholesterol-alpha-epoxide | 4-phenylbutan-1-amine | 4-PHENYL-N-BUTYLAMINE | AGNFWIZBEATIAK-UHFFFAOYSA- | InChI=1/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3, 6-7H, 4-5, 8-9, 11H2 | SY049656 | 4-Phenylbutylamine, 98% | 1tni | PD006318 | 1utp | EINEC

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

4-Phenylbutylamine is a competitive inhibitor of recombinant human liver monoamine oxidase A.

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

≥98%

Names and Identifiers

• Pubchem Sid: 488186166
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186166
• Canonical Smiles: C1=CC=C(C=C1)CCCCN
• IUPAC Name: 4-phenylbutan-1-amine
• InChIKey: AGNFWIZBEATIAK-UHFFFAOYSA-N
• INCHI: 1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
• Isomeric SMILES: C1=CC=C(C=C1)CCCCN
• WGK Germany: 3
• PubChem CID: 83242
• Molecular Weight: 149.24
• Reaxy-Rn: 2080045

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Aralkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbutylamine - Aralkylamine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• 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

Associated Targets(Human)

PRSS1 Tclin Trypsin I (2306 Activities)

Discover Target: PRSS1

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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

Associated Targets(non-human)

AOC3 Amine oxidase, copper containing (44 Activities)

Discover Target: AOC3

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in chloroform, methanol
• Sensitivity: Air Sensitive
• Refractive Index: 1.519
• Flash Point(°F): 213°F
• Flash Point(°C): 101°C
• Boil Point(°C): 123-124 ℃
• Molecular Weight: 149.230 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 149.12 Da
• Monoisotopic Mass: 149.12 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 84.900
• 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

References

1. Xiangyu Xu, Jie Zhou, Zhongren Shi, Yan Kuai, Zhijia Hu, Zhigang Cao, Siqi Li.  (2024)  Microwave-assisted in-situ synthesis of low-dimensional perovskites within metal-organic frameworks for optoelectronic applications.  Applied Materials Today,      [PMID:] [10.1016/j.apmt.2024.102418]