Basic information
- CAS
7036-58-0- Standard SMILES
CCCOC(=O)c1cncn1C(C)c1ccccc1- InChIKey
LKGPZAQFNYKISK-UHFFFAOYSA-N- Molecular formula
- C15H18N2O2
- Average molar mass
- 258.32 g/mol
- Monoisotopic mass
- 258.13682782
Overview
RN given refers to (+-)-isomer; RN for cpd without isomeric designation not avail 3/90
Names & identifiers
- Preferred name
- Propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate
- IUPAC
- propyl 3-(1-phenylethyl)imidazole-4-carboxylate
- English name
- propoxate
- Molecular formula
- C15H18N2O2
- Molecular weight
- 258.32
Names & synonyms
Propoxate7036-58-0Propoxatopropyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylatePropoxatumDTXSID7057810R 7464M42D353K88DTXCID1031599R-7464RefChem:176451R7464
Show more names
Propafenate1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, propyl ester
230-316-6Propoxate [INN]propyl 3-(1-phenylethyl)imidazole-4-carboxylatePropoxatum [INN-Latin]Propoxato [INN-Spanish]UNII-M42D353K88EINECS 230-316-6SCHEMBL1817957
Database identifiers
- CAS
7036-58-0- PubChem CID
- 65591
- DTXSID
DTXSID7057810- ChEMBL
CHEMBL2106518- UNII
- M42D353K88
- EC Number
- 230-316-6
- Nikkaji
- J2.992.964E
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 290
Physicochemical properties
- Boiling point
- 403.8 · 403.8±20.0 °C(Predicted)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- pka
- 4.08 · 4.08±0.23(Predicted)
- InChI
- InChI=1S/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3
- InChIKey
- LKGPZAQFNYKISK-UHFFFAOYSA-N
- SMILES
- C1N(C(C2=CC=CC=C2)C)C(C(OCCC)=O)=CN=1
- FDA UNII
- 42 D353K88 · M42D353K88
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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