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614-18-6 molecular structure
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ethyl pyridine-3-carboxylate

ChemBase ID: 102439
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
CCOC(=O)c1cccnc1
Canonical SMILES:
CCOC(=O)c1cccnc1
InChI:
InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
InChIKey:
XBLVHTDFJBKJLG-UHFFFAOYSA-N

Cite this record

CBID:102439 http://www.chembase.cn/molecule-102439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl pyridine-3-carboxylate
IUPAC Traditional name
nicotinic acid, ethyl ester
Synonyms
Nicotinic acid ethyl ester
ETHYLNICOTINATE
3-Pyridinecarboxylic Acid Ethyl Ester
3-(Ethoxycarbonyl)pyridine
3-Carbethoxypyridine
Ba 2673
Ethyl 3-Pyridinecarboxylate
Ignicut
Ignocut
Mucotherm
NSC 8872
Nicaethan
Nikethan
Nikithan
β-Pyridinecarboxylic Acid Ethyl Ester
ETHYL NICOTINATE
Ethyl nicotinate
Ethyl pyridine-3-carboxylate
尼古丁酸乙酯
烟酸乙酯
CAS Number
614-18-6
123574-71-0
EC Number
210-370-7
MDL Number
MFCD00006389
Beilstein Number
122937
PubChem SID
24894539
162088283
24886387
PubChem CID
69188

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1137094  LogD (pH = 7.4) 1.1158311 
Log P 1.1158583  Molar Refractivity 40.675 cm3
Polarizability 15.7004385 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)
Solubility
Chloroform expand Show data source
Apperance
Clear Colourless Oil expand Show data source
Melting Point
8-10 °C(lit.) expand Show data source
8-10°C expand Show data source
8-9°C expand Show data source
Boiling Point
223-224 °C(lit.) expand Show data source
223-224°C expand Show data source
223-224°C expand Show data source
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
93.3°C expand Show data source
93°C(199°F) expand Show data source
Density
1.107 expand Show data source
1.107 g/mL at 25 °C(lit.) expand Show data source
1.11 g/ml expand Show data source
Refractive Index
1.5030 expand Show data source
n20/D 1.504 expand Show data source
n20/D 1.504(lit.) expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) 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
37/38-41 expand Show data source
Safety Statements
26 expand Show data source
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
H319-H227 expand Show data source
GHS Precautionary statements
P261-P280-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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) 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
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 - 02101675 external link
1 ml = approx. 1.11 g
MP Biomedicals - 05206874 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - E40609 external link
Packaging
100, 500 g in glass bottle
Toronto Research Chemicals - E925125 external link
A nicotinic acid derivative used for skin-conditioning cosmetics.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bronaugh, R., et al.: Toxicol. Appl. Pharmacol., 62, 481 (1982)
  • • Itoh, T., et al.: Pharm. Res., 7, 1042 (1982)
  • • Raevsky, O., et al.: Eur. J. Med. Chem., 33, 799 (1982)
  • • Abraham, M., et al.: J. Pharmacol. Sci., 93, 1508 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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