Revospirone , CAS No.95847-87-3

CAS: 95847-87-3 Cat. No.: R1306637 PubChem CID: 72024

Storage

Room temperature

Shipped In

Normal

Specifications

보관 조건

Room temperature

배송

Normal

작업 유형

AGONIST

이름과 식별자

정식 스마일

C1CN(CCN1CCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4

IUPAC Name

1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one

InChIKey

MPLTZRTXQLNGED-UHFFFAOYSA-N

INCHI

1S/C18H21N5O3S/c24-17-15-5-1-2-6-16(15)27(25,26)23(17)10-4-9-21-11-13-22(14-12-21)18-19-7-3-8-20-18/h1-3,5-8H,4,9-14H2

이성체 SMILES

C1CN(CCN1CCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4

대체 CAS

95847-87-3

PubChem CID

72024

MeSH 용어

2-(4-(2-pyrimidinyl)-1-piperazinylpropyl)-1,2-benzisothiazol-3(2H)one-1,1-dioxide;Bay Vq 7813;Bay Vq-7813

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Benzothiazoles Dialkylarylamines N-alkylpiperazines Aminopyrimidines and derivatives Benzenoids Organosulfonic acids and derivatives Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - 1,2-benzothiazole - Dialkylarylamine - Aminopyrimidine - N-alkylpiperazine - Pyrimidine - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

화학 및 물리적 특성

• 분자량: 387.500 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 387.137 Da
• Monoisotopic Mass: 387.137 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 623.000
• 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

자주 묻는 질문

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 95847-87-3. InChIKey MPLTZRTXQLNGED-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.