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61548-52-5 molecular structure
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methyl 3-hydroxy-6-methylpyridine-2-carboxylate

ChemBase ID: 294825
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
O=C(OC)c1nc(C)ccc1O
Canonical SMILES:
COC(=O)c1nc(C)ccc1O
InChI:
InChI=1S/C8H9NO3/c1-5-3-4-6(10)7(9-5)8(11)12-2/h3-4,10H,1-2H3
InChIKey:
XUGRAUKXRVIKQU-UHFFFAOYSA-N

Cite this record

CBID:294825 http://www.chembase.cn/molecule-294825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-hydroxy-6-methylpyridine-2-carboxylate
IUPAC Traditional name
methyl 3-hydroxy-6-methylpyridine-2-carboxylate
Synonyms
Methyl 3-hydroxy-6-methylpicolinate
CAS Number
61548-52-5
MDL Number
MFCD18254681
PubChem SID
180680356
PubChem CID
12318939

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD247655 Please log in.
Data Source Data ID
PubChem 12318939 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.529548  H Acceptors
H Donor LogD (pH = 5.5) 1.4203867 
LogD (pH = 7.4) 1.4194852  Log P 1.4227055 
Molar Refractivity 42.1268 cm3 Polarizability 16.279501 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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