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38076-81-2 molecular structure
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2-hydroxy-4-methylpyridine-3-carboxylic acid

ChemBase ID: 54182
Molecular Formular: C7H7NO3
Molecular Mass: 153.13538
Monoisotopic Mass: 153.04259309
SMILES and InChIs

SMILES:
c1cnc(c(c1C)C(=O)O)O
Canonical SMILES:
OC(=O)c1c(C)ccnc1O
InChI:
InChI=1S/C7H7NO3/c1-4-2-3-8-6(9)5(4)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKey:
XTLDPQQUIMHNNC-UHFFFAOYSA-N

Cite this record

CBID:54182 http://www.chembase.cn/molecule-54182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-4-methylpyridine-3-carboxylic acid
IUPAC Traditional name
2-hydroxy-4-methylpyridine-3-carboxylic acid
Synonyms
2-Hydroxy-4-methyl-nicotinic acid
2-Hydroxy-4-Methylnicotinic acid
2-hydroxy-4-methylpyridine-3-carboxylic acid
CAS Number
38076-81-2
MDL Number
MFCD09033815
PubChem SID
162058945
PubChem CID
12387738

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12387738 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3773162  H Acceptors
H Donor LogD (pH = 5.5) -0.335803 
LogD (pH = 7.4) -1.5629743  Log P 1.5992074 
Molar Refractivity 38.4929 cm3 Polarizability 14.214471 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
229 - 231°C expand Show data source
Hydrophobicity(logP)
1.967 expand Show data source
Storage Warning
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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