CAS 68399-78-0|4-(2-Hydroxyethyl)piperazine-1-(2-hydroxypropane sulfonic acid)Free Acid|heppso|HEPPSO|2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid|N-(hydroxyethyl)piperazine...

General Information

Structure

Molecular Formula

C₉H₂₀N₂O₅S

Molecular Mass

268.3305

Exact Mass

268.10929275

Charge

InChI

InChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)

InChIKey

GIZQLVPDAOBAFN-UHFFFAOYSA-N

Canonic Smiles

OCCN1CCN(CC1)CC(CS(=O)(=O)O)O

Isomeric Smiles

OCCN1CCN(CC1)CC(O)CS(=O)(=O)O

Calculated Properties

JChem

LogD (pH = 7.4)

-3.93

LogD (pH = 5.5)

-3.74

Log P

-3.74

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

-0.95

Polar Surface Area

101.31

Polarizability

27.03

Molar Refractivity

62.98

LOG S

1.67

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-(2-Hydroxyethyl)piperazine-1-(2-hydroxypropane sulfonic acid)Free AcidHEPPSON-(hydroxyethyl)piperazine-N'-2-hydroxypropanesulfonic acidbeta-hydroxy-4-(2-hydroxyethyl)-1-piperazinepropanesulfonic acidbeta-hydroxy-4-(2-hydroxyethyl)piperazine-1-propanesulphonic acid

IUPAC Traditional name

heppso

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

68399-78-0

EC Number

269-990-1

PubChem CID

100205