4,6-Dimethoxypyrimidine-2-carboxylic acid

HCID 4422483CAS 128276-50-6

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cc(OC)nc(C(=O)O)n1
InChIKey: PRXXMEMJCXTHTP-UHFFFAOYSA-N
Molecular formula: C7H8N2O4
Average molar mass: 184.15 g/mol
Monoisotopic mass: 184.04840674

Names & identifiers

Preferred name: 4,6-Dimethoxypyrimidine-2-carboxylic acid
IUPAC: 4,6-dimethoxypyrimidine-2-carboxylic acid
English name: 4,6-Dimethoxypyrimidine-2-carboxylicacid
Molecular formula: C7H8N2O4
Molecular weight: 184.15

Names & synonyms

4,6-dimethoxypyrimidine-2-carboxylic acid128276-50-6DTXSID80403131RefChem:285891DTXCID80353985672-872-62-Pyrimidinecarboxylic acid, 4,6-dimethoxy-4,6-DIMETHOXYPYRIMIDINE-2-CARBOXYLICACID4,6-Dimethoxypyrimidine-2yl-carboxylic acidMFCD03645365Peakdale1_002678SCHEMBL3405403

Show more names

2-Carboxy-4,6-dimethoxypyrimidine4,6-Dimethoxypyrimidine-2-carboxylic 4,6-DIMETHOXYPYRIMIDINE-2YL-CARBOXYLICACID4,6-Dimethoxypyrimidine-2-carboxylic acid 95+%4,6-DIMETHOXYPYRIMIDINE-2-CARBOXYLICACID ISO 9001：2015 REACH

HMS525J1646-Dimethoxypyrimidine-2-carboxylic acidPRXXMEMJCXTHTP-PRXXMEMJCXTHTP-UHFFFAOYSA-NSTR09587SBB090121AKOS006227821AC-9447

Database identifiers

CAS: 128276-50-6
PubChem CID: 4422483
DTXSID: DTXSID80403131
EC Number: 672-872-6

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 81.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 175

Physicochemical properties

Melting point: 156 · 156~158℃
Boiling point: 426.2 · 426.2±48.0 °C(Predicted)
Density: 1.349 · 1.349±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.84 · 2.84±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.