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53636-70-7 molecular structure
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6-methylpyridine-2,3-dicarboxylic acid

ChemBase ID: 91117
Molecular Formular: C8H7NO4
Molecular Mass: 181.14548
Monoisotopic Mass: 181.03750771
SMILES and InChIs

SMILES:
n1c(c(ccc1C)C(=O)O)C(=O)O
Canonical SMILES:
Cc1ccc(c(n1)C(=O)O)C(=O)O
InChI:
InChI=1S/C8H7NO4/c1-4-2-3-5(7(10)11)6(9-4)8(12)13/h2-3H,1H3,(H,10,11)(H,12,13)
InChIKey:
PHQBKLKZIXCRIX-UHFFFAOYSA-N

Cite this record

CBID:91117 http://www.chembase.cn/molecule-91117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methylpyridine-2,3-dicarboxylic acid
IUPAC Traditional name
6-methylpyridine-2,3-dicarboxylic acid
Synonyms
2,3-Dicarboxy-6-methylpyridine
6-Methylpyridine-2,3-dicarboxylic acid
6-Methylpyridine-2,3-dicarboxylic acid
6-Methyl-2,3-pyridinedicarboxylic acid
6-甲基吡啶-2,3-二羧酸
CAS Number
53636-70-7
MDL Number
MFCD00075289
PubChem SID
162077821
24861230
PubChem CID
542567

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 542567 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.33580986  H Acceptors
H Donor LogD (pH = 5.5) -2.6179101 
LogD (pH = 7.4) -5.2089777  Log P -1.1084913 
Molar Refractivity 42.633 cm3 Polarizability 16.016546 Å3
Polar Surface Area 87.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
170 °C (dec.)(lit.) expand Show data source
170(dec.)°C expand Show data source
Storage Warning
Irritant/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C8H7NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 344184 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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