p-dimethylaminobenzaldehyde - ACS, ≥99% , CAS No.100-10-7

CAS: 100-10-7 Cat. No.: D109644 Fórmula: (CH₃)₂NC₆H₄CHO Peso molecular: 149.19 Beilstein Registry Number: 606802 Número CE: 202-819-0

GRADE & PURITY ACS, ≥99%

Synonyms

4-Dimethylaminobenzaldehyde | 4-(Dimethylamino)benzaldehyde

Storage

Argon charged

Shipped In

Normal

Visão geral

A reagent for indole, pyrrole, and amine assay.

Specifications

Sinónimos

4-Dimethylaminobenzaldehyde | 4-(Dimethylamino)benzaldehyde

Especificações e pureza

ACS, ≥99%

Mecanismos bioquímicos e fisiológicos

4-(Dimethylamino)benzaldehyde is a simple aldehyde which forms colorful Schiff base adducts with amines, pyrroles and indoles, and can be used to assay proteins for residues containing these functional groups. 4-(Dimethylamino)benzaldehyde is often used f

Condições de armazenamento de armazenamento

Argon charged

Enviado em

Normal

Grau

ACS

Pureza

≥99%

Nomes e identificadores

Sorrisos canónicos

CN(C)C1=CC=C(C=C1)C=O

IUPAC Name

4-(dimethylamino)benzaldehyde

InChIKey

BGNGWHSBYQYVRX-UHFFFAOYSA-N

INCHI

1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3

SMILES isoméricas

CN(C)C1=CC=C(C=C1)C=O

WGK Alemanha

1

Peso molecular

149.19

Beilstein

606802

Reaxy-Rn

606802

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606802&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Dialkylarylamines Benzaldehydes Aniline and substituted anilines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aryl-aldehyde - Tertiary amine - Organic oxide - Aldehyde - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Alvos associados (humanos)

CYP2A6 Tchem Cytochrome P450 2A6 (1 Activities)

Discover Target: CYP2A6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP2A13 Tchem Cytochrome P450 2A13 (1 Activities)

Discover Target: CYP2A13

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

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

MPO Tchem Myeloperoxidase (1002 Activities)

Discover Target: MPO

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

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in alcohol, ether, chloroform and acetic acid.
• Sensibilidade: Hygroscopic.Light & air sensitive.
• Ponto de inflamação (°F): 327.2 °F
• Ponto de inflamação (°C): 164 °C
• Ponto de fusão (°C): 72-75°C
• Peso molecular: 149.190 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 149.084 Da
• Monoisotopic Mass: 149.084 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 126.000
• 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