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10128-72-0 molecular structure
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methyl 3-hydroxypyridine-4-carboxylate

ChemBase ID: 41364
Molecular Formular: C7H7NO3
Molecular Mass: 153.13538
Monoisotopic Mass: 153.04259309
SMILES and InChIs

SMILES:
c1(C(=O)OC)c(O)cncc1
Canonical SMILES:
COC(=O)c1ccncc1O
InChI:
InChI=1S/C7H7NO3/c1-11-7(10)5-2-3-8-4-6(5)9/h2-4,9H,1H3
InChIKey:
OJRUFSZEJPZKQV-UHFFFAOYSA-N

Cite this record

CBID:41364 http://www.chembase.cn/molecule-41364.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-hydroxypyridine-4-carboxylate
IUPAC Traditional name
methyl 3-hydroxypyridine-4-carboxylate
Synonyms
methyl 3-hydroxypyridine-4-carboxylate
Methyl 3-hydroxypyridine-4-carboxylate
4-(Ethoxycarbonyl)-3-hydroxypyridine
Methyl 3-hydroxyisonicotinate
CAS Number
10128-72-0
MDL Number
MFCD00661299
PubChem SID
162046127
PubChem CID
12414071

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.936418  H Acceptors
H Donor LogD (pH = 5.5) 1.097462 
LogD (pH = 7.4) 1.0925181  Log P 1.1054851 
Molar Refractivity 37.9073 cm3 Polarizability 14.52131 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
149 - 151°C expand Show data source
74 - 76 °C expand Show data source
74-76°C expand Show data source
Hydrophobicity(logP)
1.486 expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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