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CID 96861659 structure
CID 96861659 structure

CID 96861659

Iupac Name:2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CAS No.: 7365-45-9
Molecular Weight:238.3
Modify Date.: 2022-02-11 09:20
1. Names and Identifiers
1.1 Name
CID 96861659
1.2 Synonyms

(2S)-2-Amino-3-(5-chlorothiophen-3-yl)propanoic acid

1.3 CAS No.
7365-45-9
1.4 CID
23831
1.5 Molecular Formula
C12H14BrN3O (isomer)
1.6 Inchi
InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
1.7 InChkey
JKMHFZQWWAIEOD-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CN(CCN1CCO)CCS(=O)(=O)O
1.9 Isomers Smiles
C1CN(CCN1CCO)CCS(=O)(=O)O
2. Properties
3.1 Melting point
234-238℃
3.1 Refractive index
n20/D 1.339
3.1 Precise Quality
238.09900
3.1 PSA
89.46000
3.1 logP
-0.55930
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S22;S24/25
4.1 WGK Germany
1
4.1 RTECS
TL6809000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 238.3g/mol
  • Molecular Formula: C12H14BrN3O
  • Compound Is Canonicalized: True
  • XLogP3-AA: -4
  • Exact Mass: 238.09872823
  • Monoisotopic Mass: 238.09872823
  • Complexity: 267
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 89.5
  • Heavy Atom Count: 15
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceBzOABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgQACAAAAADlwAaAAAMAAoIAAAAAAHBAAAAAAAAAAAAIAAACUAAAAAAQAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • Fig 1. Chemical structure formula and three-dimensional structure of 4-(2-Hydroxyethyl)piperazine-1-ethane-sulfonic acid 4-(2-Hydroxyethyl)piperazine-1-ethane-sulfonic acid (HEPES) has been described as one of the best all-purpose buffers available for use in biological research. The molecule is zw...
8. Realated Product Infomation