CAS 274-95-3 Imidazo(1,2-a)pyrimidine (HCID 577018)

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Basic information

CAS: 274-95-3
Standard SMILES: c1cnc2nccn2c1
InChIKey: INSWZAQOISIYDT-UHFFFAOYSA-N
Molecular formula: C6H5N3
Average molar mass: 119.12 g/mol
Monoisotopic mass: 119.04834716

Overview

structure in first source

Names & identifiers

Preferred name: Imidazo(1,2-a)pyrimidine
IUPAC: imidazo[1,2-a]pyrimidine
English name: Imidazo[1,2-a]pyrimidine
Molecular formula: C6H5N3
Molecular weight: 119.12

Names & synonyms

Imidazo[1,2-a]pyrimidine274-95-3DTXSID80341928imidazo(1,2-a)pyrimidineRefChem:147965DTXCID70293008691-505-01,3a,7-TriazaindeneMFCD062453771,8-Diazaindolizine8-AzapyrimidazoleSCHEMBL66214

Show more names

Imidazo[1,2-a]pyrimidine>Imidazolo [1,2-a] pyrimidineImidazo[1,2-a]pyrimidine (7CI, 8CI, 9CI, ACI)

imidazo[1,2-alpha]pyrimidineI07989X-08343,4-DiazaindolizineAM20090342BB 0261951Imidazo[1,2-a]-pyrimidineSCHEMBL10893

Database identifiers

CAS: 274-95-3
PubChem CID: 577018
DTXSID: DTXSID80341928
ChEMBL: CHEMBL206082
EC Number: 691-505-0
Nikkaji: J101.065D

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 30.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 104

Experimental & physicochemical properties

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 127 · 127-129°
Density: 1.29 · 1.29±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 5.5 · 5.50±0.30(Predicted)
color: Light yellow to Brown
InChI: InChI=1S/C6H5N3/c1-2-7-6-8-3-5-9(6)4-1/h1-5H
InChIKey: INSWZAQOISIYDT-UHFFFAOYSA-N
SMILES: C12=NC=CN1C=CC=N2
CAS DataBase Reference: 274 · 274-95-3(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 2933599590
risk_code: 43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 36/37
hazard_class: IRRITANT
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P261-P271-P280

Chemistry & industry

Applications · 1 item

UsesImidazo[1,2-a]pyrimidine is a heterocyclic aromatic compound used as a pharmaceutical intermediate ingredient, organic solvent and chemical reaction reagent. In the field of agrochemicals, it interacts with key enzymes such as acetylcholinesterase, lipoxygenase and glutathione-S-transferase. In the dye industry, it has been found to interact with a variety of proteins, including cytochrome P450 and peroxidase, making it an important component in dye formulations.