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5-Methylnicotinic acid

5-Methylnicotinic acid structure

CAS No:
3222-49-9
Formula:
C7H7NO2
Chemical Name:
5-Methylnicotinic acid
Synonyms:
3-Pyridinecarboxylic acid,5-methyl-;Nicotinic acid,5-methyl-;5-Methyl-3-pyridinecarboxylic acid;3-Picoline-5-carboxylic acid;5-Methylnicotinic acid;NSC 82649
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

Solid

5-Methylnicotinic acid Basic Attributes

Molecular Weight：

137.14

Exact Mass：

137.14

BRN：

112288

EC Number：

608-720-2

NSC Number：

82649

DSSTox ID：

DTXSID60292444

HScode：

2933399090

Characteristics

PSA：

50.2

XLogP3：

0.7

Density：

1.2±0.1 g/cm3

Melting Point：

215 °C

Boiling Point：

303.9°C at 760 mmHg

Flash Point：

137.6±22.3 °C

Refractive Index：

1.561

Water Solubility：

Sparingly soluble (0.083 g/L at 25°C).

Storage Conditions：

Room temperature.

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36

Marks：

Hazard note：

Irritant

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 51 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

5-Methylnicotinic acid Use and Manufacturing

Methods of Manufacturing

Step 1. To a solution of KMnO4 in water (1.1 L) was added lutidine (25.0 g, 0.233 mmol) and the mixture was stirred mechanically at 45 C. overnight. The reaction mixture was cooled and filtered through Celite to remove MnO2. The filtrate was concentrated to about 150 mL and acidified with a 2N HCl Solution. White solid precipitated and was removed by filtration and washed with water (2*50 mL). The filtrate and washing were evaporated to dryness. The residue was boiled with ethanol (200 mL) and filtered repeatedly. The combined filtrate was concentrated to give of 5-methylnicotinic acid as a white solid (14.8 g, 46%): mp 213-215 C.General procedure: General Experimental Procedures:[0423]To the flask was added 9 (57 mg, 0.2 mmol) , R-COOH (1.2 eq, 0.24 mmol) , EDCI (58 mg, 0.3 mmol) , DMAP (5 mg, 0.04 mmol) in DCM (5 mL) successively, followed by DIPEA (77 mg, 0.6 mmol) with stirring. The resulting mixture was stirred at room temperature for overnight, and purified by column chromatography to give product.

Uses

Is an intermediate of the anti-allergic drug rupatadine

Computed Properties

Molecular Weight:137.14
XLogP3:0.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:137.047678466
Monoisotopic Mass:137.047678466
Topological Polar Surface Area:50.2
Heavy Atom Count:10
Complexity:136
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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