1-Methyl 2-hydroxy-1,2,3-propanetricarboxylate
Basic information
- CAS
26163-61-1- Standard SMILES
COC(=O)CC(O)(CC(=O)O)C(=O)O- InChIKey
YUTUUOJFXIMELV-UHFFFAOYSA-N- Molecular formula
- C7H10O7
- Average molar mass
- 206.15 g/mol
- Monoisotopic mass
- 206.04265265
Overview
2-Hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid is a carbonyl compound.
Names & identifiers
- Preferred name
- 1-Methyl 2-hydroxy-1,2,3-propanetricarboxylate
- IUPAC
- 2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid
- English name
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1-methyl ester
- Molecular formula
- C7H10O7
- Molecular weight
- 206.15
Names & synonyms
26163-61-11-Methyl 2-hydroxy-1,2,3-propanetricarboxylateRefChem:1055711methyl citrate2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid2-Hydroxy-2-(2-methoxy-2-oxoethyl)succinic acidcitric acid methyl ester1-methyl citratecitric acid monomethyl esterSCHEMBL454845CHEMBL4217399CHEBI:182319
Show more names
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1-methyl ester
HMS6018L09HY-N9540AKOS040757905DA-55394MS-23119CS-0200245F82976NCGC00385398-01!2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid
Database identifiers
- CAS
26163-61-1- PubChem CID
- 378532
- ChEMBL
CHEMBL4217399- ChEBI
CHEBI:182319- Nikkaji
- J2.219.523I
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 259
Physicochemical properties
- storage temp.
- 4 °C, · 4°C, away from moisture and light
- form
- Solid
- color
- White to off-white
Chemistry & industry
Applications
UsesMethyl citrate is a Monoamine oxidase B (MAO-B) inhibitor (IC50=0.23 mM). Methyl citrate is isolated from the fruits of Opuntia ficus-indica var. saboten Makino[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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