5-Bromo-2,4-bis(1,1-dimethylethoxy)pyrimidine

HCID 818851CAS 19752-61-5

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Basic information

Standard SMILES: CC(C)(C)Oc1ncc(Br)c(OC(C)(C)C)n1
InChIKey: MAWUVEDTRZARNC-UHFFFAOYSA-N
Molecular formula: C12H19BrN2O2
Average molar mass: 303.2 g/mol
Monoisotopic mass: 302.06298995

Names & identifiers

Preferred name: 5-Bromo-2,4-bis(1,1-dimethylethoxy)pyrimidine
IUPAC: 5-bromo-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine
English name: 2,4-Di-(tert-butoxy)-5-bromopyrimidine
Molecular formula: C12H19BrN2O2
Molecular weight: 303.2

Names & synonyms

19752-61-55-bromo-2,4-bis(1,1-dimethylethoxy)pyrimidine5-Bromo-2,4-bis[1,1-dimethylethoxy]pyrimidineRefChem:10727025-bromo-2,4-di-tert-butoxypyrimidine5-Bromo-2,4-di(tert-butoxy)pyrimidine5-bromo-2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidine5-Bromo-2,4-di-(tert-butoxy)pyrimidine2,4-DI-(TERT-BUTOXY)-5-BROMOPYRIMIDINEMFCD01927527C12H19BrN2O2Pyrimidine, 5-bromo-2,4-bis(1,1-dimethylethoxy)-

Show more names

IFLAB-BB F1371-01512,4-DI-T-BUTOXY-5-BROMO-PYRIMIDINEOxirane, 2-[14-(phenylMethoxy)ethyl]-5-Bromo-2,4-di-(tert-butoxy)pyrimidine 95%Benzaldehyde,4-(4,6-dichloro-1,3,5-triazin-4-yl)-

5-bromo-2,4-bis(tert-butoxy)pyrimidineMLS000066854SCHEMBL896479CHEMBL1472479SCHEMBL30288939DTXSID20355988MAWUVEDTRZARNC-UHFFFAOYSA-NHMS1590L09

Database identifiers

CAS: 19752-61-5
PubChem CID: 818851
DTXSID: DTXSID20355988
ChEMBL: CHEMBL1472479
EC Number: 681-506-4
Nikkaji: J1.134.360K

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 44.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 248

Physicochemical properties

Melting point: 58 · 58-61°C
Boiling point: 352 · 352.0±45.0 °C(Predicted)
Density: 1.267 · 1.267±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DCM, Ethyl Acetate, Methanol
pka: 1.73 · 1.73±0.29(Predicted)
form: Solid
color: White
InChI: InChI=1S/C12H19BrN2O2/c1-11(2,3)16-9-8(13)7-14-10(15-9)17-12(4,5)6/h7H,1-6H3
InChIKey: MAWUVEDTRZARNC-UHFFFAOYSA-N
SMILES: C1(OC(C)(C)C)=NC=C(Br)C(OC(C)(C)C)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses5-Bromo-2,4-bis(1,1-dimethylethoxy)pyrimidine is an intermediate in the synthesis of β-Pseudouridine (O839607), an isomer of the nucleoside uridine found in all species and in many classes of RNA except mRNA.