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74536-44-0 molecular structure
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(2S)-5-oxopyrrolidine-2-carboxylic acid; 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

ChemBase ID: 172799
Molecular Formular: C13H18N2O6
Molecular Mass: 298.29182
Monoisotopic Mass: 298.11648631
SMILES and InChIs

SMILES:
c1c(c(c(c(n1)C)O)CO)CO.N1C(=O)CC[C@H]1C(=O)O
Canonical SMILES:
O=C1CC[C@H](N1)C(=O)O.OCc1c(CO)cnc(c1O)C
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
InChIKey:
RYKKQQUKJJGFMN-HVDRVSQOSA-N

Cite this record

CBID:172799 http://www.chembase.cn/molecule-172799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-5-oxopyrrolidine-2-carboxylic acid; 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
IUPAC Traditional name
pyridoxine; pyroglutamic acid
Synonyms
5-Hydroxy-6-methyl-3,4-pyridinedimethanol, 5-Oxo-L-proline
Metadoxil
Metasin
Metadoxine
CAS Number
74536-44-0
PubChem SID
164228709
PubChem CID
115198

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M258765 external link Add to cart
PubChem 115198 external link
Data Source Data ID Price
TRC
M258765 external link Add to cart Please log in.
Data Source Data ID
PubChem 115198 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.39743  H Acceptors
H Donor LogD (pH = 5.5) -1.2796693 
LogD (pH = 7.4) -0.96294767  Log P -0.9513213 
Molar Refractivity 44.1053 cm3 Polarizability 16.756275 Å3
Polar Surface Area 73.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
102-104°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M258765 external link
Used for treating patients for liver functional disorders in performing stomatologic interventions and in treatment of acute and chronic alcoholism.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reddy, B., et al.: Cancer Res., 53, 3493 (1993)
  • • Kim, S., et al.: J. Pharm. Pharmacol., 47, 678 (1993)
  • • Kono, H., et al.: J. Pharmacol. Exp. Ther., 293, 296 (1993)
  • • Zang, M., et al.: J. Biol. Chem., 279, 47898 (1993)
  • • Gonzalez, F., et al.: Mutat. Res., 56
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PATENTS

PATENTS

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INTERNET

INTERNET

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