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
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