5-Bromo-2(1H)-pyrimidinone

HCID 101494

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Basic information

CAS: 214290-49-0
Standard SMILES: O=c1ncc(Br)c[nH]1
InChIKey: VTUDATOSQGYWML-UHFFFAOYSA-N
Molecular formula: C4H3BrN2O
Average molar mass: 174.98 g/mol
Monoisotopic mass: 173.94287482

Overview

inhibits yeast cytosine deaminase; structure given in first source

Names & identifiers

Preferred name: 5-Bromo-2(1H)-pyrimidinone
IUPAC: 5-bromo-1H-pyrimidin-2-one
English name: 5-Bromo-2-hydroxypyrimidine
Molecular formula: C4H3BrN2O
Molecular weight: 174.98

Names & synonyms

38353-06-95-Bromo-2-pyrimidinone2(1H)-Pyrimidinone, 5-bromo-5-Bromo-2(1H)-pyrimidinone77LCP7CU0DNSC-528730DTXSID8068090RefChem:533371DTXCID1039478253-896-25-Bromo-2-hydroxypyrimidine5-bromopyrimidin-2-ol

Show more names

2-HYDROXY-5-BROMOPYRIMIDINEB389055-BROMO-PYRIMIDIN-2-OL5-Bromo-2-Hydroxypyrimidine Hydrochloride

214290-49-05-Bromo-1H-pyrimidin-2-one5-Bromopyrimidin-2(1H)-one5-Bromo-2-pyrimidinol2-Pyrimidinol, 5-bromo-5-Bromopyrimidin-2-oneMFCD00233952NSC 528730

Database identifiers

CAS: 214290-49-0、38353-06-9
PubChem CID: 101494
DTXSID: DTXSID8068090
UNII: 77LCP7CU0D
EC Number: 253-896-2、807-836-2
Nikkaji: J294.648C

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 41.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 173

Physicochemical properties

Melting point: 230 °C · 230 °C (dec.)(lit.)
Boiling point: 371.3 · 371.3±34.0 °C(Predicted)
Density: 1.933 · 1.933±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 7.16 · 7.16±0.10(Predicted)
color: Light yellow
CAS DataBase Reference: 214290 · 214290-49-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-36/37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29335990 · 29335990

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

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