5-Bromopyrimidine-2-carbonitrile

HCID 686546

Basic information

CAS
38275-57-9
Standard SMILES
N#Cc1ncc(Br)cn1
InChIKey
VPQICCOHFSGBMA-UHFFFAOYSA-N
Molecular formula
C5H2BrN3
Average molar mass
183.99 g/mol
Monoisotopic mass
182.94320916

Names & identifiers

Preferred name
5-Bromopyrimidine-2-carbonitrile
IUPAC
5-bromopyrimidine-2-carbonitrile
English name
5-Bromopyrimidine-2-carbonitrile
Molecular formula
C5H2BrN3
Molecular weight
183.99

Names & synonyms

5-bromopyrimidine-2-carbonitrile38275-57-95-bromo-2-pyrimidinecarbonitrileDTXSID80350712RefChem:534103DTXCID30301779691-026-75-Bromo-2-cyanopyrimidine5-bromo-pyrimidine-2-carbonitileMFCD029404465-bromo-2-cyano-pyrimidineAAR-RCN-98de6bc7-1
Show more names
Favipiravir Impurity 452-Cyano-5-bromopyrimidine5-bromo-pyrimidine-2-carb...5-Bromo-2-cyanopyrimidine, 99%5-Bromo-pyrimidine-2-carbonitiL2-PYRIMIDINECARBONITRILE, 5-BROMO-
SCHEMBL236034CHEMBL1889668VPQICCOHFSGBMA-UHFFFAOYSA-N5-Bromo-pyrimidine-2-carbonitrileBDBM496379SBB065685AKOS006346482AC-2981

Database identifiers

CAS
38275-57-9
PubChem CID
686546
DTXSID
DTXSID80350712
ChEMBL
CHEMBL1889668
EC Number
691-026-7

Properties

Computed structural properties

XLogP
0.9
Topological polar surface area
49.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
9

Physicochemical properties

Boiling point
317.7 · 317.7±34.0 °C(Predicted)
Density
1.86 · 1.86±0.1 g/cm3(Predicted)
storage temp.
2 · Inert atmosphere,2-8°C
pka
-4.65 · -4.65±0.22(Predicted)
form
Solid
color
White to yellow

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (75%)

Safety data

wgk
WGK 3
tsca
No
ridadr
3077
hs_code
29339900
risk_code
20/21/22-37/38-41-50
Signal word
Danger

Chemistry & industry

Applications

Uses5-Bromo-2-cyanopyrimidine is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.

Preparation methods · 1 item

Preparation5-Bromopyrimidine-2-carbonitrile is a pharmaceutical intermediate that can be obtained by reacting 5-bromo-2-chloropyrimidine with potassium nitride. It can also be obtained as follow: 5-Bromo-2-chloropyrimidine (7.51 g, 38.83 mmol), dissolved in DMSO (20 mL), is added to a mixture of NaCN (1.9 g, 38.83 mmol) and l,4-diazabicyclo[2,2,2]octane (0.87 g, 7.77 mmol) in DMSO (10 mL) and water (20 mL). The mixture is stirred overnight, and then water (100 mL) is added. The mixture is extracted with ether (3x100 mL). The combined organic layer is dried (Na2SO4), filtered, and concentrated in vacuo to afford 5-Bromopyrimidine-2-carbonitrile as a solid.

Suppliers100 total

常州帝通化工有限公司+86-0519-88298848 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]

Related reactions

34 records

Compound notes

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