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852936-60-8 molecular structure
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2,6-dimethyl 4-(hydroxymethyl)pyridine-2,6-dicarboxylate

ChemBase ID: 170834
Molecular Formular: C10H11NO5
Molecular Mass: 225.19804
Monoisotopic Mass: 225.06372246
SMILES and InChIs

SMILES:
c1c(nc(cc1CO)C(=O)OC)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(CO)cc(n1)C(=O)OC
InChI:
InChI=1S/C10H11NO5/c1-15-9(13)7-3-6(5-12)4-8(11-7)10(14)16-2/h3-4,12H,5H2,1-2H3
InChIKey:
UJJJESXBXYFZCR-UHFFFAOYSA-N

Cite this record

CBID:170834 http://www.chembase.cn/molecule-170834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethyl 4-(hydroxymethyl)pyridine-2,6-dicarboxylate
IUPAC Traditional name
2,6-dimethyl 4-(hydroxymethyl)pyridine-2,6-dicarboxylate
Synonyms
4-(Hydroxymethyl)-2,6-pyridinedicarboxylic Acid Dimethyl Ester
Dimethyl 4-(Hydroxymethyl)-2,6-pyridinedicarboxylate
4-(Hydroxymethyl)-2,6-pyridinedicarboxylic Acid 2,6-Dimethyl Ester
CAS Number
852936-60-8
PubChem SID
164226744
PubChem CID
11436049

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H947790 external link Add to cart
PubChem 11436049 external link
Data Source Data ID Price
TRC
H947790 external link Add to cart Please log in.
Data Source Data ID
PubChem 11436049 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.340512  H Acceptors
H Donor LogD (pH = 5.5) 0.3668669 
LogD (pH = 7.4) 0.366878  Log P 0.3668782 
Molar Refractivity 54.0236 cm3 Polarizability 20.87373 Å3
Polar Surface Area 85.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Off-white Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H947790 external link
Intermediate of dipicolinate based chromophores. Can be used in the preparation of polyaminopolycarboxylate ligands, useful for their luminescence properties, and in the preparation of a lanthanide tags, designed for site-specific labeling of proteins.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gu, G. et al.: E-J. Chem., 8, 449 (2011)
  • • Xiao, H. et al.: Synthetic Met., 160, 1313 (2011)
  • • Su, X. et al.: J. Am. Chem. Soc., 130, 10486 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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