chempirical

Choline bitartrate

C9H19NO7CAS 87-67-2253.25 g/mol

Open in Covalent MOL file
N+OHOO−OHOHOOH
AlcoholCarboxylic acidQuaternary ammonium

Properties

Molecular formula
C9H19NO7
Molar mass
253.25 g/mol
Exact mass
253.1162 Da
Melting point
148.5 °C
logP
-3.77Crippen estimate
Polar surface area
138.1 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
5
Stereocentres
R, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 63 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
87-67-2
SMILES
C[N+](C)(C)CCO.O=C([O-])[C@H](O)[C@@H](O)C(=O)O
InChIKey
QWJSAWXRUVVRLH-LREBCSMRSA-M
InChI
InChI=1S/C5H14NO.C4H6O6/c1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1/t;1-,2-/m.1/s1

Weigh it out

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

Names and synonyms

10 names
  • Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
  • Choline, tartrate (1:1) (salt)
  • Choline tartrate
  • Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with [R-(R*,R*)]-2,3-dihydroxybutanedioic acid (1:1)
  • Choline, hydrogen tartrate
  • Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with (2R,3R)-2,3-dihydroxybutanedioic acid (1:1)
  • Tartaric acid, ion(1-), choline
  • Butanedioic acid, 2,3-dihydroxy-[R-(R*,R*)]-, ion(1-), 2-hydroxy-N,N,N-trimethylethanaminium
  • Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, ion(1-), 2-hydroxy-N,N,N-trimethylethanaminium
  • (2-Hydroxyethyl)trimethylammonium bitartrate

Work with Choline bitartrate

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.

Tartaric acid87-69-4Free acid D-Tartaric acid147-71-7Free acid, enantiomer DL-Tartaric acid133-37-9Free acid, enantiomer 2,3-Dihydroxybutanedioic acid526-83-0Free acid, stereo not defined Choline62-49-7Cation Choline chloride67-48-1Salt Potassium bitartrate868-14-4Salt Choline hydroxide123-41-1Salt N,N-Dimethylethanolamine bitartrate5988-51-2Salt Sodium tartrate868-18-8Salt Potassium sodium tartrate304-59-6Salt (-)-Norepinephrine (+)-bitartrate51-40-1Salt

Similar compounds

Potassium acid saccharate576-42-148 % similar Calcium saccharate5793-88-438 % similar Magnesium gluconate3632-91-538 % similar Calcium gluconate18016-24-537 % similar D-Arabinonic acid, calcium salt (2:1)22373-09-737 % similar Potassium gluconate299-27-437 % similar Calcium gluconate299-28-537 % similar Iron(II) gluconate299-29-637 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia