Standard Compound Records

Database Entry: cq_10518

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)-
Synonyms:1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)-;4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid;4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid;4-(2-Hydroxyethyl)piperazin-1-ylethanesulphonic acid;5-23-02-00379 (Beilstein Handbook Reference);7365-45-9;75277-39-3;BRN 0883043;EINECS 230-907-9;HEPES;N-2-Hydroxyethylpiperazine N',2'-ethanesulfonic acid;N-2-Hydroxyethylpiperazine-N'-ethanesulfonate;N-2-Hydroxyethylpiperazine-N'-ethanesulfonic acid;N-2-Hydroxyethylpiperazine-N-ethane sulfonic acid;NSC 166663;2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate
Molecular Weight:238.30452
Formula:C8H18N2O4S
CAS:7365-45-9;75277-39-3
Isomeric SMILES:C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-]
Canonical SMILES:C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-]
InChI:InChI=1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-4.07 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:166367
PubChem CID:23830
ChemIDplus:007365459
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|HEPES|

NMR related

MMCD Experimental_NMR: expnmr_00193 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1S332031,20,21,11515N_AN_AN_AN_A
2C2311833,27,17,188848.5N_AN_AN_A
3O2010331212N_AN_AN_AN_A
4O2110331312N_AN_AN_AN_A
5O11331412N_AN_AN_AN_A
6C2271531,23,9,106654.5N_AN_AN_A
7N231227,25,261010N_AN_AN_AN_A
8C2251423,29,5,63348.5N_AN_AN_A
9C2261423,30,7,84348.5N_AN_AN_A
10C2291725,32,13,141156.0N_AN_AN_A
11C2301726,32,15,162156.0N_AN_AN_A
12N321929,30,28,1999N_AN_AN_AN_A
13C2281632,24,11,125559.5N_AN_AN_A
14C2241328,22,3,47767.8N_AN_AN_A
15O221124,21111N_AN_AN_AN_A
16H17831N_AN_A3.51N_AN_AN_A
17H18831N_AN_A3.51N_AN_AN_A
18H9527N_AN_A2.92N_AN_AN_A
19H10527N_AN_A2.92N_AN_AN_A
20H5425N_AN_A2.8N_AN_AN_A
21H6425N_AN_A2.8N_AN_AN_A
22H7426N_AN_A2.8N_AN_AN_A
23H8426N_AN_A2.8N_AN_AN_A
24H13729N_AN_A3.34N_AN_AN_A
25H14729N_AN_A3.34N_AN_AN_A
26H15730N_AN_A3.34N_AN_AN_A
27H16730N_AN_A3.34N_AN_AN_A
28H19932N_AN_A7.0N_AN_AN_A
29H11628N_AN_A3.43N_AN_AN_A
30H12628N_AN_A3.43N_AN_AN_A
31H3324N_AN_A3.97N_AN_AN_A
32H4324N_AN_A3.97N_AN_AN_A
33H2222N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:238.098727767
C13N14 Mass data:246.125566469
C12N15 Mass data:240.092797553
C13N15 Mass data:248.119636255

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:
Similar Structure:|cq_13137|
Comments: