Methyl isonipecotate

HCID 424914CAS 2971-79-1
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)C1CCNCC1
InChIKey
RZVWBASHHLFBJF-UHFFFAOYSA-N
Molecular formula
C7H13NO2
Average molar mass
143.18 g/mol

Names & identifiers

Preferred name
Methyl isonipecotate
IUPAC
methyl piperidine-4-carboxylate
English name
Methyl isonipecotate
Molecular formula
C7H13NO2
Molecular weight
143.18

Names & synonyms

Methyl isonipecotateRefChem:817809629-683-92971-79-1methyl piperidine-4-carboxylateMethyl 4-piperidinecarboxylate4-Piperidinecarboxylic acid, methyl esterIsonipecotic Acid Methyl Ester4-piperidinecarboxylic acid methyl esterpiperidine-4-carboxylic acid methyl esterMFCD00190578methylpiperidine-4-carboxylate
Show more names
Methyl Isonipecoticpiperidine-4-carboxyLMethyl isonipecotinateMethyl isononylformateIsonipecotic acid methyl
methylisonipecotatemethyl isonipecotate hydrochlorideMethyl piperidin-4-carboxylate4-Piperidinecarboxylic Acid Methyl Ester; 4-(Methoxycarbonyl)piperidine; Methyl 4-Piperidinecarboxylate; Methyl Isonipecotate; Methyl Isonipecotinate;4-methoxycarbonylpiperidineSCHEMBL5163methyl-4-piperidinecarboxylateIsonipecotic acid methvl ester

Database identifiers

CAS
2971-79-1
PubChem CID
424914
EC Number
629-683-9
Nikkaji
J27.970F

Properties

Computed structural properties

XLogP
-0.4
Topological polar surface area
38.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
10

Experimental & physicochemical properties

SpringerMaterials PropertiesDielectric constant

Physicochemical properties

Boiling point
85 · 85-90 °C (lit.)
Density
1.06 g/mL · 1.06 g/mL at 25 °C (lit.)
refractive index
1.465 · 1.465
Flash point
192 °F · 192°F
storage temp.
-20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
solubility
Chloroform

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (10.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (10.9%)

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
ridadr
3267
hs_code
29333990
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Applications · 4 items

UsesMethyl piperidine-4-carboxylate is a reactant for C-2 arylation of piperidines through directed transition metal-catalyzed sp3 C-H activation. It is used as a reactant for synthesis of antitubercular agents, aminopyrazine inhibitors, orally available naphthyridine protein kinase D inhibitors and a scalable catalyst from asymmetric hydrogenation of sterically demanding aryl enamide.

UsesMethyl isonipecotate may be used for the synthesis of a series of potent non-urea soluble epoxide hydrolase (sEH) inhibitors via high throughput screens.

Uses4-Piperidinecarboxylic 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.

General DescriptionMethyl isonipecotate can be obtained by the reduction of methyl isonicotinate in methanol with ruthenium at 100-150°C.

Upstream & downstream products

Suppliers50 total

常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
河北展药生物科技有限公司15369953316 +8615369953316 · [email protected]

Related reactions

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Linked notes

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