Choline dihydrogen citrate

C₁₁H₂₁NO₈CAS 77-91-8295.29 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Quaternary ammonium

Properties

Molecular formula: C₁₁H₂₁NO₈
Molar mass: 295.29 g/mol
Exact mass: 295.1267 Da
Melting point: 106 °C
logP: -2.90Crippen estimate
Polar surface area: 155.2 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 7

Hazards

Warning

H315 Causes skin irritation99% of notifiers
H317 May cause an allergic skin reaction56.2% of notifiers
H319 Causes serious eye irritation42.7% of notifiers
H335 May cause respiratory irritation42.7% of notifiers

Aggregated from 96 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

77-91-8

SMILES

C[N+](C)(C)CCO.O=C([O-])CC(O)(CC(=O)O)C(=O)O

InChIKey

WRPUOFKIGGWQIJ-UHFFFAOYSA-M

InChI

InChI=1S/C6H8O7.C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3/q;+1/p-1

Weigh it out

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

Names and synonyms

18 names · show all

Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
Choline, citrate (1:1) (salt)
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 2-hydroxy-1,2,3-propanetricarboxylic acid (1:1)
Choline, citrate
Citric acid, ion(1-), choline
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, ion(1-), 2-hydroxy-N,N,N-trimethylethanaminium
Cholex
Chothyn
Cirrocolina
Citracholine
Citrocholine
Neurotropan
2-Hydroxyethyltrimethylammonium dihydrogen citrate
Delichol
Cholinvel
Citracholin
Citrocol
Colicitrin

Work with Choline dihydrogen citrate

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.

2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1)5949-29-1Hydrate Citric acid77-92-9Free acid Choline62-49-7Cation Choline chloride67-48-1Salt Choline hydroxide123-41-1Salt Trisodium citrate68-04-2Salt Choline bitartrate87-67-2Salt Potassium citrate866-84-2Salt Calcium citrate813-94-5Salt Ammonium ferric citrate1185-57-5Salt Disodium citrate144-33-2Salt Monosodium citrate18996-35-5Salt

Similar compounds

(R)-(-)-Citramalic acid6236-10-836 % similar 2,2-Dimethylsuccinic acid597-43-335 % similar Sodium 2-phosphono-1,2,4-butanetricarboxylate40372-66-534 % similar (3-Carboxypropyl)trimethylammonium chloride6249-56-533 % similar 1-Hydroxy-1-cyclopropanecarboxylic acid17994-25-133 % similar Calcium citrate malate142606-53-932 % similar (±)-Carnitine461-06-332 % similar (+)-Carnitine541-14-032 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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