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Nipecotic acid

Nipecotic acid structure

CAS No:
498-95-3
Formula:
C6H11NO2
Chemical Name:
Nipecotic acid
Synonyms:
3-Piperidinecarboxylic acid;Nipecotic acid;Hexahydronicotinic acid;3-Carboxypiperidine;(±)-Nipecotic acid;(±)-β-Homoproline;DL-Nipecotic acid;60252-41-7
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

Description

off-white to pale yellow-beige powder

Nipecotic acid is a piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group. It is a piperidinemonocarboxylic acid and a beta-amino acid.

Nipecotic acid Basic Attributes

Molecular Weight：

129.16

Exact Mass：

129.16

BRN：

81096

EC Number：

207-873-9

HScode：

29339900

Characteristics

PSA：

49.3

XLogP3：

-2.9

Appearance：

off-white to pale yellow-beige powder

Density：

1.1±0.1 g/cm3

Melting Point：

261 °C (decomp)

Boiling Point：

265.8°C at 760 mmHg

Flash Point：

114.5±25.4 °C

Refractive Index：

1.479

Water Solubility：

soluble in water;water: soluble 50mg/mL, clear, colorless to faintly yellow

Storage Conditions：

Store at 0-5°C

Vapor Pressure：

0.0026mmHg at 25°C

Collision Cross Section：

124.6 Å² [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36-37/39

RTECS Number：

TM6125380

Marks：

Hazard note：

Irritant

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

Drug Information

MeSH Entry Terms：

(RS)-nipecotic acid

Nipecotic acid Use and Manufacturing

Methods of Manufacturing

To 0.25 g methyl nicotinate in 40 ml of H20, HRO/Na-β catalyst (50 mg) was added in areactor vessel. The reactor vessel was then heated at 120 °C for 1 h under H2 pressure (15bar). After completion of the reaction, the catalyst was separated by using centrifuge and theobtained clear product mixture was analyzed by GC-MS. The reaction gave 100percent conversion of aniline with 100percent yield of piperidine-3-carboxylic acid.The [(2-chloroethoxy)-methylene]bis[4-chlorobenzene] as prepared in PREPARATION II above (11.02 g), ethyl 3-piperidinecarboxylate (5.49 g), KI (0.3 g), and K

Uses

For organic synthesis

Computed Properties

Molecular Weight:129.16
XLogP3:-2.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:129.078978594
Monoisotopic Mass:129.078978594
Topological Polar Surface Area:49.3
Heavy Atom Count:9
Complexity:114
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 498-95-3

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