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123811-72-3 molecular structure
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3-methylpyridine-2-carboxylic acid

ChemBase ID: 38205
Molecular Formular: C7H7NO2
Molecular Mass: 137.13598
Monoisotopic Mass: 137.04767847
SMILES and InChIs

SMILES:
c1cnc(c(c1)C)C(=O)O
Canonical SMILES:
OC(=O)c1ncccc1C
InChI:
InChI=1S/C7H7NO2/c1-5-3-2-4-8-6(5)7(9)10/h2-4H,1H3,(H,9,10)
InChIKey:
LMHIBYREWJHKNZ-UHFFFAOYSA-N

Cite this record

CBID:38205 http://www.chembase.cn/molecule-38205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylpyridine-2-carboxylic acid
IUPAC Traditional name
3-methylpyridine-2-carboxylic acid
Synonyms
3-Methylpicolinic acid
3-Methylpicolinic acid
3-Methylpyridine-2-carboxylic acid
3-Methylpyridine-2-carboxylic acid
3-甲基-2-吡啶羧酸
3-甲基吡啶-2-甲酸
CAS Number
123811-72-3
4021-07-2
MDL Number
MFCD00191553
PubChem SID
161001512
24873626
PubChem CID
268757

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.8911721  H Acceptors
H Donor LogD (pH = 5.5) -0.4237549 
LogD (pH = 7.4) -1.5936257  Log P -0.31025526 
Molar Refractivity 35.8265 cm3 Polarizability 13.55489 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
114 - 118°C expand Show data source
114-118 °C expand Show data source
114-118°C expand Show data source
Hydrophobicity(logP)
1.418 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
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 - 512362 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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