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2971-79-1 molecular structure
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methyl piperidine-4-carboxylate

ChemBase ID: 70321
Molecular Formular: C7H13NO2
Molecular Mass: 143.18362
Monoisotopic Mass: 143.09462866
SMILES and InChIs

SMILES:
N1CCC(CC1)C(=O)OC
Canonical SMILES:
COC(=O)C1CCNCC1
InChI:
InChI=1S/C7H13NO2/c1-10-7(9)6-2-4-8-5-3-6/h6,8H,2-5H2,1H3
InChIKey:
RZVWBASHHLFBJF-UHFFFAOYSA-N

Cite this record

CBID:70321 http://www.chembase.cn/molecule-70321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl piperidine-4-carboxylate
IUPAC Traditional name
methyl piperidine-4-carboxylate
Synonyms
Methyl 4-piperidinecarboxylate
Methyl piperidine-4-carboxylate
Methyl 4-piperidinecarboxylate
Methyl isonipecotate
Methyl Isonipecotate
4-Piperidinecarboxylic Acid Methyl Ester
4-(Methoxycarbonyl)piperidine
Methyl Isonipecotinate
Isonipecotic Acid Methyl Ester
Methyl isonipecotate
哌啶-4-甲酸甲酯
4-哌啶甲酸甲酯
CAS Number
2971-79-1
1126-09-6
MDL Number
MFCD00190578
PubChem SID
162036044
24870073
PubChem CID
424914

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.1666908  LogD (pH = 7.4) -2.1956143 
Log P 0.02612623  Molar Refractivity 37.8444 cm3
Polarizability 15.197755 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
85-90 °C(lit.) expand Show data source
85-90°C expand Show data source
Flash Point
192.2 °F expand Show data source
89 °C expand Show data source
89°C expand Show data source
Density
1.06 expand Show data source
1.06 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.465(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
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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H13NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 463485 external link
Application
Precipitate may form upon standing which should not affect application.
Reactant for C-2 arylation of piperidines through directed transition metal-catalyzed sp3 C-H activation1Reactant for synthesis of: Antitubercular agents2 Anti-HIV-1 agents3 Aminopyrazine inhibitors4 Orally available naphthyridine protein kinase D inhibitors5 A Scalable catalyst from asymmetric hydrogenation of sterically demanding aryl enamide6
Packaging
25, 100 mL in glass bottle
Toronto Research Chemicals - I821810 external link
Isonipecotic Acid Methyl Ester is a an ester derivative of 4-piperidinecarboxylic acid used as a reagent in the organic synthesis of neurochemicals, antibacterials and other biologically active compounds.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kim, E.-K. et al.: Yak. Hoechi, 48, 182 (2004)
  • • Tanitame, A. et al.: Bioorg. Med. Chem. Lett., 14, 2857 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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