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94015-05-1 molecular structure
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4-methylpyridine-3-carboxylic acid hydrochloride

ChemBase ID: 74196
Molecular Formular: C7H8ClNO2
Molecular Mass: 173.59692
Monoisotopic Mass: 173.02435618
SMILES and InChIs

SMILES:
n1cc(c(cc1)C)C(=O)O.Cl
Canonical SMILES:
OC(=O)c1cnccc1C.Cl
InChI:
InChI=1S/C7H7NO2.ClH/c1-5-2-3-8-4-6(5)7(9)10;/h2-4H,1H3,(H,9,10);1H
InChIKey:
QNKFCIXWPNMUAH-UHFFFAOYSA-N

Cite this record

CBID:74196 http://www.chembase.cn/molecule-74196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylpyridine-3-carboxylic acid hydrochloride
IUPAC Traditional name
4-methylpyridine-3-carboxylic acid hydrochloride
Synonyms
4-Methylnicotinic acid hydrochloride
4-Methylpyridine-3-carboxylic acid hydrochloride
4-Methylnicotinic acid hydrochloride
4-甲基烟碱盐酸盐
CAS Number
94015-05-1
MDL Number
MFCD00832700
PubChem SID
162039115
PubChem CID
2796506

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 
Acid pKa 1.8646415  H Acceptors
H Donor LogD (pH = 5.5) -0.38763085 
LogD (pH = 7.4) -1.6485449 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Hygroscopic expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% 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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