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58481-17-7 molecular structure
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methyl 2-(hydroxymethyl)pyridine-4-carboxylate

ChemBase ID: 294291
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
COC(=O)c1ccnc(CO)c1
Canonical SMILES:
COC(=O)c1ccnc(c1)CO
InChI:
InChI=1S/C8H9NO3/c1-12-8(11)6-2-3-9-7(4-6)5-10/h2-4,10H,5H2,1H3
InChIKey:
PBBNEARCAGHGCQ-UHFFFAOYSA-N

Cite this record

CBID:294291 http://www.chembase.cn/molecule-294291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(hydroxymethyl)pyridine-4-carboxylate
IUPAC Traditional name
methyl 2-(hydroxymethyl)pyridine-4-carboxylate
Synonyms
Methyl 2-(hydroxymethyl)isonicotinate
CAS Number
58481-17-7
PubChem SID
180679822
PubChem CID
13276248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD75855 Please log in.
Data Source Data ID
PubChem 13276248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.017399  H Acceptors
H Donor LogD (pH = 5.5) 0.07170047 
LogD (pH = 7.4) 0.07315381  Log P 0.07317247 
Molar Refractivity 42.2201 cm3 Polarizability 16.353146 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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