4,6-Dimethoxypyrimidine-5-carbaldehyde

HCID 4436645CAS 4558-59-2

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ncnc(OC)c1C=O
InChIKey: WQGFZQFGVYDFOP-UHFFFAOYSA-N
Molecular formula: C7H8N2O3
Average molar mass: 168.15 g/mol
Monoisotopic mass: 168.05349212

Names & identifiers

Preferred name: 4,6-Dimethoxypyrimidine-5-carbaldehyde
IUPAC: 4,6-dimethoxypyrimidine-5-carbaldehyde
English name: 4,6-diMethoxypyriMidine-5-carbaldehyde
Molecular formula: C7H8N2O3
Molecular weight: 168.15

Names & synonyms

4,6-dimethoxypyrimidine-5-carbaldehyde4558-59-2DTXSID40403278RefChem:285892DTXCID60354132845-717-7MFCD01912557SCHEMBL14781364,6-Dimethoxy-5-formylpyrimidin4,6-dimethoxypyrimidin-5-aldehyde4,6-dimethoxypyrimidine-5-aldehyde4,6-dimethoxypyrimidin- 5-aldehyde

Show more names

4,6-Dimethoxy-5-pyrimidinecarboxaldehyde4，6-dimethoxy-5-pyrimidinemethylaldehyde5-Pyrimidinecarboxaldehyde, 4,6-dimethoxy-

EAA5585946-Dimethoxypyrimidine-5-carbaldehydeAKOS001445277SB572524,6-dimethoxypyrimidine-5-carboaldehydeDS-14202SY114174DB-094595

Database identifiers

CAS: 4558-59-2
PubChem CID: 4436645
DTXSID: DTXSID40403278
EC Number: 845-717-7
Nikkaji: J1.189.971D

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 61.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 142

Physicochemical properties

Melting point: 142 · 142-143℃ (water ethanol )
Boiling point: 335.9 · 335.9±37.0 °C(Predicted)
Density: 1.24 · 1.240±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -0.22 · -0.22±0.26(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.