1,3-Benzodioxole-2-acetic acid, 2-phenyl-, 2-(2-diethylaminoethoxy)ethyl ester, citrate
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Basic information
- CAS
50836-16-3- Standard SMILES
CCN(CC)CCOCCOC(=O)CC1(c2ccccc2)Oc2ccccc2O1.O=C(O)CC(O)(CC(=O)O)C(=O)O- InChIKey
LOQOEYDWULYNNG-UHFFFAOYSA-N- Molecular formula
- C29H37NO12
- Average molar mass
- 591.6 g/mol
- Monoisotopic mass
- 591.23157562
Names & identifiers
- Preferred name
- 1,3-Benzodioxole-2-acetic acid, 2-phenyl-, 2-(2-diethylaminoethoxy)ethyl ester, citrate
- IUPAC
- 2-[2-(diethylamino)ethoxy]ethyl 2-(2-phenyl-1,3-benzodioxol-2-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
- English name
- 2-(2-Diethylaminoethoxy)ethyl=2-phenyl-1,3-benzodioxole-2-acetate
- Molecular formula
- C23H29NO5
- Molecular weight
- 399.48
Names & synonyms
1,3-Benzodioxole-2-acetic acid, 2-phenyl-, 2-(2-diethylaminoethoxy)ethyl ester, citrate50836-16-3DTXSID701988672-(2-Diethylaminoethoxy)ethyl 2-phenyl-1,3-benzodioxole-2-acetate citrateRefChem:217908DTXCID301213582-Hydroxypropane-1,2,3-tricarboxylic acid--2-[2-(diethylamino)ethoxy]ethyl (2-phenyl-2H-1,3-benzodioxol-2-yl)acetate (1/1)2-(2-Diethylaminoethoxy)ethyl=2-phenyl-1,3-benzodioxole-2-acetate1,3-Benzodioxole-2-acetic acid, 2-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester
Database identifiers
- CAS
50836-16-3- PubChem CID
- 39819
- DTXSID
DTXSID70198867
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 189 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 17
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 703
Physicochemical properties
- Boiling point
- 515 · 515.0±50.0 °C(Predicted)
- Density
- 1.141 · 1.141±0.06 g/cm3(Predicted)
- pka
- 9.68 · 9.68±0.25(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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