3-Pyridinecarboxylic acid, 2-phenoxy-, methyl ester
Basic information
- CAS
36701-88-9- Standard SMILES
COC(=O)c1cccnc1Oc1ccccc1- InChIKey
CYBVAKNBOUITGD-UHFFFAOYSA-N- Molecular formula
- C13H11NO3
- Average molar mass
- 229.23 g/mol
- Monoisotopic mass
- 229.07389321
Names & identifiers
- Preferred name
- 3-Pyridinecarboxylic acid, 2-phenoxy-, methyl ester
- IUPAC
- methyl 2-phenoxypyridine-3-carboxylate
- English name
- Methyl 2-phenoxynicotinate
- Molecular formula
- C13H11NO3
- Molecular weight
- 229.23
Names & synonyms
Methyl 2-phenoxynicotinate36701-88-9Methyl 2-phenoxy-3-pyridinecarboxylate2-Phenoxy nicotinate de methyle2-Phenoxy nicotinate de methyle [French]3-Pyridinecarboxylic acid, 2-phenoxy-, methyl esterDTXSID90190161RefChem:282277DTXCID00112652methyl 2-phenoxypyridine-3-carboxylateMFCD00100674Maybridge1_002131
Show more names
W1PL-SMI-FBUTTPARK 97\12-862-phenoxynicotinatedemethylemethyl2-phenoxy-3-pyridinecarboxylate2-phenoxy-3-pyridinecarboxylicacimethylester
MLS000851084CHEMBL1301950SCHEMBL20818012HMS547I19HMS2776J10SBB097440AKOS027326951SB55203
Database identifiers
- CAS
36701-88-9- PubChem CID
- 215890
- DTXSID
DTXSID90190161- ChEMBL
CHEMBL1301950
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 48.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 251
Experimental & physicochemical properties
Solubility26.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 329 · 329.0±27.0 °C(Predicted)
- Density
- 1.199 · 1.199±0.06 g/cm3(Predicted)
- pka
- 0.5 · 0.50±0.22(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 2933399990 · 2933399990
- Toxicity
- 50 · mouse,LD50,intraperitoneal,2gm/kg (2000mg/kg),French Medicament Patent Document. Vol. #7766M,
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933399990
- Toxicity
- mouse,LD50,intraperitoneal,2gm/kg (2000mg/kg),French Medicament Patent Document. Vol. #7766M,
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…