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3222-50-2 molecular structure
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4-methylpyridine-3-carboxylic acid

ChemBase ID: 64725
Molecular Formular: C7H7NO2
Molecular Mass: 137.13598
Monoisotopic Mass: 137.04767847
SMILES and InChIs

SMILES:
c1(C(=O)O)c(ccnc1)C
Canonical SMILES:
OC(=O)c1cnccc1C
InChI:
InChI=1S/C7H7NO2/c1-5-2-3-8-4-6(5)7(9)10/h2-4H,1H3,(H,9,10)
InChIKey:
ZKUZSTXNVMIDCY-UHFFFAOYSA-N

Cite this record

CBID:64725 http://www.chembase.cn/molecule-64725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylpyridine-3-carboxylic acid
IUPAC Traditional name
4-methylpyridine-3-carboxylic acid
Synonyms
4-Methylpyridine-3-carboxylic acid
4-Methylpyridine-3-carboxylic acid
4-Methylnicotinic acid
4-Methyl-nicotinic acid
4-Methylnicotinic acid
4-Methylpyridine-3-carboxylic acid
4-甲基烟酸
4-甲基吡啶-3-甲酸
CAS Number
3222-50-2
MDL Number
MFCD00128869
PubChem SID
162030464
24884202
PubChem CID
229163

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8646415  H Acceptors
H Donor LogD (pH = 5.5) -0.38763085 
LogD (pH = 7.4) -1.6485449  Log P -0.26759207 
Molar Refractivity 36.1985 cm3 Polarizability 13.547469 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
199 - 201°C expand Show data source
217-221 °C expand Show data source
Partition Coefficient
0.646 expand Show data source
Hydrophobicity(logP)
0.998 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-36 expand Show data source
TSCA Listed
false 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
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 656410 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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