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2-Pyrimidinecarbonitrile

2-Pyrimidinecarbonitrile structure

CAS No:
14080-23-0
Formula:
C5H3N3
Chemical Name:
2-Pyrimidinecarbonitrile
Synonyms:
2-Pyrimidinecarbonitrile;2-Cyanopyrimidine
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

White to yellow to brown solid

2-Pyrimidinecarbonitrile Basic Attributes

Molecular Weight：

105.1

Exact Mass：

105.10

EC Number：

1806241-263-5

HScode：

29335990

Characteristics

PSA：

49.6

XLogP3：

-0.3

Appearance：

White to yellow Crystalline Powder

Density：

1.22±0.1 g/cm3(Predicted)

Melting Point：

24 °C

Boiling Point：

250.7±23.0 °C(Predicted)

Flash Point：

>230 °F

Refractive Index：

1.541

Vapor Pressure：

0.0214mmHg at 25°C

Safety Information

Packing level：

Ⅲ

Hazard category：

IRRITANT

Transport codes：

3276

wgk germany：

hazard class code：

22-37/38-41-43-34-11-25

safety instructions：

26-36/37/39-45-16-36/37

Marks：

Xn,C,F,T

Hazard note：

Harmful

Precautionary statement(s)：

P280-P301 + P310

Hazard Statements：

H301-H317

GHS Classification：

|Danger|H301 (96.3%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P272, P280, P301+P310, P302+P352, P321, P330, P333+P313, P363, P405, and P501|Aggregated GHS information provided by 136 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-Pyrimidinecarbonitrile Use and Manufacturing

Methods of Manufacturing

General procedure: A mixture of 2-chloropyrimidines(10 mmol), potassium cyanide (13–15 mmol), water (20 mmol), and DMSO(20 mL) was heated to 60 C. A solution of 3-quinuclidinol (0.1–0.2 mmol) inDMSO(5 mL) was added to the reaction mixture over 0.5 h. The reaction mixturewas stirred at 50–70 C for additional hours as specified in Table 1. Uponcompletion, the mixture was cooled to room temperature and water (50 mL) wasadded. The resulting mixture was extracted with isopropyl acetate (3 40 mL)(product 7a precipitated out after water addition and was collected by filtration).The combined organic layers were washed with water (2 30 mL), dried overMgSO4, filtered, and concentrated under vacuum to give crude 2-cyanopyrimidines, which were purified by column chromatography (SiO2) to afford pureproducts.Synthesis of Pyrimidine-2-carbonitrile [0504] To a stirred solution of 2-chloropyrimidine (20.0 g, 174.6 mmol) in DMSO (40 mL) were added DABCO (3.72 g, 33.17 mmol), KCN (12.48 g, 192 mmol) and drop-wise addition of H

Uses

Used as pharmaceutical intermediate

Computed Properties

Molecular Weight:105.10
XLogP3:-0.3
Hydrogen Bond Acceptor Count:3
Exact Mass:105.032697108
Monoisotopic Mass:105.032697108
Topological Polar Surface Area:49.6
Heavy Atom Count:8
Complexity:106
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Recommended Suppliers of 2-Pyrimidinecarbonitrile

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CAS No.: 14080-23-0

Grade: Pharmaceutical Grade

Content: 99%

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Hangzhou KieRay Chem Co.,LTD Contact Supplier

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CAS No.: 14080-23-0

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Content: 98%

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Changzhou Xuanming Pharmaceutical Techno Contact Supplier

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Factory Price 2-Cyanopyrimidine 14080-23-0

CAS No.: 14080-23-0

Grade: Pharmaceutical Grade

Content: 99%

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