HEPPS - Reagent Grade, ≥99% , CAS No.16052-06-5

CAS: 16052-06-5 Cat. No.: H579835 分子式: C₉H₂₀N₂O₄S 分子量: 252.33 Beilstein Registry Number: 3957385 EC番号: 240-198-8

GRADE & PURITY Reagent Grade, ≥99%

Synonyms

2-Amino-cyclopentanecarboxylic acid | 3-[4-(2-Hydroxyethyl)-1-piperazinyl]propanesulfonicAcid | N-(2-Hydroxyethyl)piperazine-N'-(3-propanesulfonic acid) | 3-[4-(2-Hydroxyethyl)-1-piperazinyl]propanesulfonic Acid | A810147 | F20313 | UNII-8JN5PQW99C | EPPS

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

同義語

2-Amino-cyclopentanecarboxylic acid | 3-[4-(2-Hydroxyethyl)-1-piperazinyl]propanesulfonicAcid | N-(2-Hydroxyethyl)piperazine-N'-(3-propanesulfonic acid) | 3-[4-(2-Hydroxyethyl)-1-piperazinyl]propanesulfonic Acid | A810147 | F20313 | UNII-8JN5PQW99C | EPPS

仕様と純度

Reagent Grade, ≥99%

保管条件

Protected from light,Room temperature

入荷

Normal

等級

Reagent Grade

純度

≥99%

名前と識別子

パブケム・シド

508809233

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/508809233

カノニカル・スマイル

C1CN(CCN1CCCS(=O)(=O)O)CCO

IUPAC Name

3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid

InChIKey

OWXMKDGYPWMGEB-UHFFFAOYSA-N

INCHI

1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)

異性体SMILES

C1CN(CCN1CCCS(=O)(=O)O)CCO

WGKドイツ

3

RTECS

TM2649130

分子量

252.33

Beilstein

3957385

Reaxy-Rn

3957385

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3957385&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpiperazines
• Alternative Parents: Sulfonyls Organosulfonic acids Alkanesulfonic acids Trialkylamines 1,2-aminoalcohols Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-alkylpiperazine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - 1,2-aminoalcohol - Tertiary amine - Tertiary aliphatic amine - Azacycle - Alkanolamine - Alcohol - Organic nitrogen compound - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Aliphatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group.
• External Descriptors: N-(2-hydroxyethyl)piperazine - N-(sulfoalkyl)piperazine

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

• 感度: Sensitive to light
• 融点（°C）: 237-239°C
• 分子量: 252.330 g/mol
• XLogP3: -3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 252.114 Da
• Monoisotopic Mass: 252.114 Da
• Topological Polar Surface Area: 89.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 280.000
• 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