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2-Chloronicotinamide

2-Chloronicotinamide structure

CAS No:
10366-35-5
Formula:
C6H5ClN2O
Chemical Name:
2-Chloronicotinamide
Synonyms:
3-Pyridinecarboxamide,2-chloro-;Nicotinamide,2-chloro-;2-Chloro-3-pyridinecarboxamide;2-Chloronicotinamide
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

BEIGE FINE CRYSTALLINE POWDER

2-Chloronicotinamide Basic Attributes

Molecular Weight：

156.57

Exact Mass：

156.57

BRN：

119026

EC Number：

233-808-9

DSSTox ID：

DTXSID80145983

HScode：

29333990

Characteristics

PSA：

XLogP3：

1.6

Appearance：

Beige Fine Crystalline Powder

Density：

1.4411 (rough estimate)

Melting Point：

163-164 °C

Boiling Point：

313.7±27.0 °C(Predicted)

Flash Point：

143.5±23.7 °C

Refractive Index：

1.5400 (estimate)

Storage Conditions：

Store below +30°C.

Vapor Pressure：

0.000487mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-37/39

Marks：

Hazard note：

Irritant

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

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 199 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

2-chloronicotinamide

2-Chloronicotinamide Use and Manufacturing

To 1000ml three-necked flask was added concentrated sulfuric acid 400ml, 2-chloronicotinonitrile (138g, 1mol), completely dissolved, warmingTo 90 ° C, stirred for 2 hours, The reaction mixture was poured into a mixture of 1000 ml of ammonia water and 1 kg of ice and stirred for 1 hour. After filtration, the crude solid was obtained by filtration. The crude product was added to 1000 ml of ethyl acetate, stirred for 1 hour and separated by filtration to obtain a white solid. The white solid was further dried by blowing at 50 ° C to afford 153 g of the intermediate 2-chloronicotinamide as a white solid in 98percent yield.General procedure: To a 25 mL round-bottom flask equipped with magnetic stirrer were added nitrile (2.5 mmol), acetaldoxime (3.75 mmol), copper oxide (0.25 mmol) and HTo a nitromethane (0.1 mL) solution of 2-chloroisophthalonitrile (4i) (30 mg, 0.217 mmol) were addedH2O (1.0 mL), DBU (66 mg, 0.433 mmol), copper (I) iodide (8 mg, 0.0433 mmol), cesium (I)carbonate (35 mg, 0.108 mmol) at room temperature. The reaction mixture was heated at 100 °C for3 h and then poured into water (50 mL). The organic layer was separated and the aqueous layer wasextracted with AcOEt. The combined organic layer was dried over MgSO4. The solvent wasremoved under reduced pressure. The residue was purified by preparative TLC on silica gel elutingwith AcOEt-n-hexane (1:1) to give 2-chloronicotinamide (5i)S12 (24 mg, 71percent) as pale yellow powders.mp 161-163 °C,

Computed Properties

Molecular Weight:156.57
XLogP3:1.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:156.0090405
Monoisotopic Mass:156.0090405
Topological Polar Surface Area:56
Heavy Atom Count:10
Complexity:140
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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