WAY-311152-A - 10mM in DMSO , CAS No.160539-86-6

CAS: 160539-86-6 Cat. No.: W421925 分子式: C₁₇H₂₀FN₃ 分子量: 285.36 PubChem CID: 826616

グレード＆純度 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

antihistamine activity

仕様

仕様と純度

10mM in DMSO

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

製品の性質

ALogP

2.499

回転可能な結合

4

名前と識別子

パブケム・シド

528767841

カノニカル・スマイル

C1CN(CCN1CC2=CC=C(C=C2)F)CC3=CN=CC=C3

IUPAC Name

1-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

InChIKey

KOOYZZMVUJGKMS-UHFFFAOYSA-N

INCHI

1S/C17H20FN3/c18-17-5-3-15(4-6-17)13-20-8-10-21(11-9-20)14-16-2-1-7-19-12-16/h1-7,12H,8-11,13-14H2

異性体SMILES

C1CN(CCN1CC2=CC=C(C=C2)F)CC3=CN=CC=C3

PubChem CID

826616

分子量

285.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines N-alkylpiperazines Fluorobenzenes Aralkylamines Pyridines and derivatives Aryl fluorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aralkylamine - Aryl fluoride - Pyridine - Piperazine - Aryl halide - 1,4-diazinane - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Amine - Organohalogen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

化学的性質と物理的性質

• DMSO（mM） 最大溶解度: 10
• 分子量: 285.360 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 285.164 Da
• Monoisotopic Mass: 285.164 Da
• Topological Polar Surface Area: 19.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 296.000
• 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