Ancymidol - norme analytique , CAS No.12771-68-5

CAS: 12771-68-5 Cat. No.: A114727 Formule: C₁₅H₁₆N₂O₂ Poids moléculaire: 256.3 Numéro CE: 235-814-7

GRADE & PURITY Analytical standard

Synonyms

5-Pyrimidinemethanol, .alpha.-cyclopropyl-.alpha.-(4-methoxyphenyl)- | NCGC00164381-01 | A-Cyclopropyl-A(P-methoxyphenyl)-5-pyrimidine methanol | DNDI1255615 | A805739 | BDBM50024514 | EL-531;REDUCYMOL;THRITONE | EPA Pesticide Chemical Code 108601 | FT-06

Storage

A conserver entre 2 et 8°C

Shipped In

Glace humide

Vue d’ensemble

L'ancymidol est un perturbateur endocrinien des cellules végétales de la classe des pyrimidines, un régulateur de croissance végétale qui interfère avec la gibbérelline et la biosynthèse de la cellulose.

Specifications

Synonymes

5-Pyrimidinemethanol, .alpha.-cyclopropyl-.alpha.-(4-methoxyphenyl)- | NCGC00164381-01 | A-Cyclopropyl-A(P-methoxyphenyl)-5-pyrimidine methanol | DNDI1255615 | A805739 | BDBM50024514 | EL-531;REDUCYMOL;THRITONE | EPA Pesticide Chemical Code 108601 | FT-06

Spécifications et pureté

norme analytique

Conditions de stockage de stockage

A conserver entre 2 et 8°C

Expédié en

Glace humide

Grade

Étalon d'analyse

Noms et identifiants

Pubchem Sid

528770959

Sourires canoniques

COC1=CC=C(C=C1)C(C2CC2)(C3=CN=CN=C3)O

IUPAC Name

cyclopropyl-(4-methoxyphenyl)-pyrimidin-5-ylmethanol

InChIKey

HUTDUHSNJYTCAR-UHFFFAOYSA-N

INCHI

1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3

Isomères SMILES

COC1=CC=C(C=C1)C(C2CC2)(C3=CN=CN=C3)O

WGK Allemagne

3

RTECS

UV9280000

Poids moléculaire

256.3

Reaxy-Rn

6212277

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6212277&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Tertiary alcohols Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Pyrimidine - Heteroaromatic compound - Tertiary alcohol - Ether - Azacycle - Organoheterocyclic compound - Alcohol - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• External Descriptors: a small molecule

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)

CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)

Discover Target: CYP19A1

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

Cibles associées (non humaines)

Trypanosoma cruzi (99888 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

• Poids moléculaire: 256.300 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 256.121 Da
• Monoisotopic Mass: 256.121 Da
• Topological Polar Surface Area: 55.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 295.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1