Basic information
- CAS
53335-20-9- Standard SMILES
COC(=O)c1c(C)ccc(C(C)C)c1OCC(O)CN1CCN(CCO)CC1- InChIKey
ACFSLNOJYWCHEO-UHFFFAOYSA-N- Molecular formula
- C21H34N2O5
- Average molar mass
- 394.5 g/mol
- Monoisotopic mass
- 394.24677219
Names & identifiers
- Preferred name
- p-Cymene-2-carboxylic acid, 3-(2-hydroxy-3-(4-(2-hydroxyethyl)-1-piperazinyl)propoxy)-, methyl ester
- IUPAC
- methyl 2-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methyl-3-propan-2-ylbenzoate
- English name
- 3-[2-Hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]propoxy]-p-cymene-2-carboxylic acid methyl ester
- Molecular formula
- C21H34N2O5
- Molecular weight
- 394.51
Names & synonyms
53335-20-9BRN 0574724p-Cymene-2-carboxylic acid, 3-(2-hydroxy-3-(4-(2-hydroxyethyl)-1-piperazinyl)propoxy)-, methyl esterDTXSID20967949Methyl 2-{2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy}-6-methyl-3-(propan-2-yl)benzoate3-[2-Hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]propoxy]-p-cymene-2-carboxylic acid methyl esterBenzoic acid, 2-[2-hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]propoxy]-6-methyl-3-(1-methylethyl)-, methyl ester
Database identifiers
- CAS
53335-20-9- PubChem CID
- 40735
- DTXSID
DTXSID20967949- Nikkaji
- J85.308I
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 82.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 468
Physicochemical properties
- Boiling point
- 549.9 · 549.9±50.0 °C(Predicted)
- Density
- 1.132 · 1.132±0.06 g/cm3(Predicted)
- pka
- 14.03 · 14.03±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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