Metadoxine

C13H18N2O6CAS 74536-44-0298.30 g/mol

Open in Covalent MOL file
NOHHOHOOHOOHN
AlcoholCarboxylic acidPhenol

Properties

Molecular formula
C13H18N2O6
Molar mass
298.30 g/mol
Exact mass
298.1165 Da
logP
0.27Crippen estimate
Polar surface area
143.5 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
74536-44-0
SMILES
Cc1ncc(CO)c(CO)c1O.O=C(O)[C@@H]1CCC(O)=N1
InChIKey
RYKKQQUKJJGFMN-HVDRVSQOSA-N
InChI
InChI=1S/C8H11NO3.C5H7NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5;7-4-2-1-3(6-4)5(8)9/h2,10-12H,3-4H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1

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Names and synonyms

5 names
  • L-Proline, 5-oxo-, compd. with 5-hydroxy-6-methyl-3,4-pyridinedimethanol (1:1)
  • 3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-, compd. with 5-oxo-L-proline (1:1)
  • Metadoxil
  • Metasin
  • Alcoliv

Work with Metadoxine

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.

L-Pyroglutamic acid98-79-3Parent compound Pyroglutamic acid149-87-1Parent compound, stereo not defined (+)-Pyroglutamic acid4042-36-8Parent compound, enantiomer Pyridoxine65-23-6Parent compound Pyridoxine hydrochloride58-56-0Salt L-Arginine L-pyroglutamate56265-06-6Salt Zinc PCA15454-75-8Salt, stereo not defined Sodium pyroglutamate28874-51-3Salt N-(4-Amino-1-benzyl-3-hydroxy-5-phenyl-pentyl)-3-methyl-2-(2-oxo-tetrahydro-pyrimidin-1-yl)-butyramide 5-oxopyrrolidine-2-carboxylic acid192726-06-0Salt

Similar compounds

Pyritinol1098-97-146 % similar Pyritinol hydrochloride10049-83-944 % similar 4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol dihydrochloride524-36-744 % similar 6-Oxopiperidine-2-carboxylic acid3770-22-740 % similar 4-Deoxypyridoxine148-51-639 % similar Pyridoxal hydrochloride65-22-538 % similar Anserine584-85-036 % similar Glycyl-L-glutamic acid7412-78-436 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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