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92598-79-3 molecular structure
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sodium (2R,3R)-2-ethyl-4-hydroxy-3-[(1-methyl-1H-imidazol-5-yl)methyl]butanoate

ChemBase ID: 171611
Molecular Formular: C11H17N2NaO3
Molecular Mass: 248.25405
Monoisotopic Mass: 248.1136867
SMILES and InChIs

SMILES:
n1cc(n(c1)C)C[C@H]([C@@H](CC)C(=O)[O-])CO.[Na+]
Canonical SMILES:
OC[C@@H]([C@H](C(=O)[O-])CC)Cc1cncn1C.[Na+]
InChI:
InChI=1S/C11H18N2O3.Na/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2;/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16);/q;+1/p-1/t8-,10+;/m0./s1
InChIKey:
YGXGGGNCVNXKBE-KXNXZCPBSA-M

Cite this record

CBID:171611 http://www.chembase.cn/molecule-171611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2R,3R)-2-ethyl-4-hydroxy-3-[(1-methyl-1H-imidazol-5-yl)methyl]butanoate
IUPAC Traditional name
sodium (2R,3R)-2-ethyl-4-hydroxy-3-[(3-methylimidazol-4-yl)methyl]butanoate
Synonyms
[R-(R*,R*)]-α-Ethyl-β-(hydroxymethyl)-1-methyl-1H-imidazole-5-butanoic Acid Monosodium Salt
Isopilocarpinate Sodium Salt
Isopilocarpinic Acid Sodium Salt
(αR,βR)-α-Ethyl-β-(hydroxymethyl)-1-methyl-1H-imidazole-5-butanoic Acid Sodium Salt
1,2-Seco-3-isopilocarpin-2-oic Acid Sodium Salt
Isopilocarpic Acid Sodium Salt
[S-(R*,S*)]-α-Ethyl-β-(hydroxymethyl)-1-methyl-1H-Imidazole-5-butanoic Acid Monosodium Salt
Sodium Pilocarpate
Pilocarpic Acid Sodium Salt
CAS Number
92598-79-3
101769-87-3
PubChem SID
164227521
PubChem CID
71749484

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71749484 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.339911  H Acceptors
H Donor LogD (pH = 5.5) -0.53404164 
LogD (pH = 7.4) -1.3701233  Log P -0.4824863 
Molar Refractivity 70.8635 cm3 Polarizability 22.858503 Å3
Polar Surface Area 78.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P441450 external link
An imidazole derivative used in the preparation of novel sequentially labile pilocarpine prodrugs for improved ocular delivery.
Toronto Research Chemicals - I821960 external link
Isopilocarpic Acid is a degradation product of Pilocarpine (P441500).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bungaard, H. et al.: J. Med. Chem., 28, 978 (1985)
  • • Jarvinen, T.e t al.: Int. J. Pharmac., 79, 233 (1985)
  • • Szepesi, G. et al.: Pharmazie, 38, 94 (1983)
  • • Bundgaard, H. et al.: Int. J. Pharmac., 10, 281 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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