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2524-52-9 molecular structure
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ethyl pyridine-2-carboxylate

ChemBase ID: 70137
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
c1(ccccn1)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1ccccn1
InChI:
InChI=1S/C8H9NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h3-6H,2H2,1H3
InChIKey:
FQYYIPZPELSLDK-UHFFFAOYSA-N

Cite this record

CBID:70137 http://www.chembase.cn/molecule-70137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl pyridine-2-carboxylate
IUPAC Traditional name
picolinic acid, ethyl ester
Synonyms
Ethyl 2-picolinate
Ethyl pyridine-2-carboxylate
2-Pyridinecarboxylic Acid Ethyl Ester
2-(Ethoxycarbonyl)pyridine
Ethyl 2-Pyridinecarboxylate
Ethyl Picolinate
Ethyl 2-picolinate
PICOLINIC ACID ETHYL ESTER
Ethyl pyridine-2-carboxylate
Ethyl 2-picolinate
Picolinic acid ethyl ester
Ethyl picolinate
吡啶-2-甲酸乙酯
2-吡啶甲酸乙酯
吡啶-2-甲酸乙酯
CAS Number
2524-52-9
EC Number
219-758-0
MDL Number
MFCD00006292
Beilstein Number
122485
PubChem SID
24894562
162035862
PubChem CID
17307

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3015071  LogD (pH = 7.4) 1.3017061 
Log P 1.3017086  Molar Refractivity 40.303 cm3
Polarizability 15.706331 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
1-3°C expand Show data source
2 °C(lit.) expand Show data source
Boiling Point
239-241°C expand Show data source
240-241 °C(lit.) expand Show data source
Flash Point
107 °C expand Show data source
107°C(224°F) expand Show data source
224.6 °F expand Show data source
Density
1.119 g/mL at 25 °C(lit.) expand Show data source
1.12 g/ml expand Show data source
1.120 expand Show data source
Refractive Index
1.5105 expand Show data source
n20/D 1.511 expand Show data source
n20/D 1.511(lit.) 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
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36 expand Show data source
TSCA Listed
false expand Show data source
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
H319 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥99.0% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C8H9NO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02156251 external link
1 ml = approx. 1.12 g
Sigma Aldrich - E45414 external link
Packaging
25 g in glass bottle
Toronto Research Chemicals - P437235 external link
Used in the preparation of 2-Aminodihydro[1,3]thiazines as BACE 2 inhibitors and their preparation and use in the treatment of diabetes.

REFERENCES

REFERENCES

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  • • Ciayadi, R., et al.: Bioorg. Med. Chem. Lett., 21, 5642 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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