3-[Bis(2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid

C₇H₁₇NO₆SCAS 68399-80-4243.27 g/mol

Open in Covalent MOL file

Alcohol Sulfonic acid Tertiary amine

Properties

Molecular formula: C₇H₁₇NO₆S
Molar mass: 243.27 g/mol
Exact mass: 243.0777 Da
logP: -2.48Crippen estimate
Polar surface area: 118.3 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 8

Hazards

Warning

H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

68399-80-4

SMILES

O=S(=O)(O)CC(O)CN(CCO)CCO

InChIKey

XCBLFURAFHFFJF-UHFFFAOYSA-N

InChI

InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

1-Propanesulfonic acid, 3-[bis(2-hydroxyethyl)amino]-2-hydroxy-
3-[Bis(2-hydroxyethyl)amino]-2-hydroxy-1-propanesulfonic acid
DIPSO
NSC 378145
N,N-Bis(2-hydroxyethyl)-3-amino-2-hydroxypropanosulfonic acid
1-Propanesulfonic acid, 3-(bis(2-hydroxyethyl)amino)-2-hydroxy-

Work with 3-[Bis(2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-[N,N-Bis(hydroxyethyl)amino]-2-hydroxypropanesulphonic acid sodium salt102783-62-0Salt

Similar compounds

N-2-Hydroxyethylpiperazine-N′-2-hydroxypropanesulfonic acid68399-78-093 % similar Piperazine-N,N′-bis(2-hydroxypropanesulfonic acid)68189-43-579 % similar 2-Hydroxy-3-morpholinopropanesulfonic acid68399-77-968 % similar N,N-Bis(2-hydroxyethyl)-2-aminoethanesulfonic acid10191-18-152 % similar HEPES7365-45-950 % similar Hepps (buffer)16052-06-547 % similar TAPSO68399-81-543 % similar Diethanolisopropanolamine6712-98-740 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-(Tris(hydroxymethyl)methyl)-3-aminopropanesulfonic acid29915-38-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook