chempirical

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

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

Weigh it out

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

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

Similar compounds

Pyridoxine65-23-656 % similar Pyroglutamic acid149-87-148 % similar (+)-Pyroglutamic acid4042-36-848 % similar L-Pyroglutamic acid98-79-348 % similar Pyritinol1098-97-146 % similar Pyritinol hydrochloride10049-83-944 % similar 4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol dihydrochloride524-36-744 % similar 6-Oxo-2-piperidinecarboxylic acid3770-22-740 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook