Caloxetic acid
Basic information
- CAS
135306-78-4- Standard SMILES
CCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1- InChIKey
AQOXEJNYXXLRQQ-UHFFFAOYSA-N- Molecular formula
- C23H33N3O11
- Average molar mass
- 527.5 g/mol
- Monoisotopic mass
- 527.21150888
Overview
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Names & identifiers
- Preferred name
- Caloxetic acid
- IUPAC
- 2-[[2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
- English name
- Caloxetic Acid
- Molecular formula
- C23H33N3O11
- Molecular weight
- 527.52
Names & synonyms
Caloxetic acid135306-78-42-[[2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid158599-73-6UNII-PZ0O26OD9UCaloxetsaurePZ0O26OD9UGadoxetate Impurity 7SCHEMBL92689DTXSID30869844Trihydrogen (N-((2S)-2-(bis(carboxymethyl)amino)-3-(p-ethoxyphenyl)-propyl)-N-(2-(bis(carboxymethyl)amino)ethyl)glycinato(5-)calciate(3-).NS00014337
Show more names
Glycine, N-[2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-N-[2-[bis(carboxymethyl)amino]ethyl]-
Trihydrogen (N-((2S)-2-(bis(carboxymethyl)amino)-3-(p-ethoxyphenyl)propyl)-N-(2-(bis(carboxymethyl)amino)ethyl)glycinato(5-))calciate(3-)N-{2-[Bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl}-N-{2-[bis(carboxymethyl)amino]ethyl}glycine
Database identifiers
- CAS
135306-78-4- PubChem CID
- 450097
Properties
Computed structural properties
- XLogP
- -6.2
- Topological polar surface area
- 205 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 20
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 739
Experimental & physicochemical properties
DrugsPharmaceuticals
Physicochemical properties
- Boiling point
- 818.9 · 818.9±65.0 °C(Predicted)
- Density
- 1.415 · 1.415±0.06 g/cm3(Predicted)
- pka
- 1.77 · 1.77±0.10(Predicted)
- FDA UNII
- 0 O26OD9U · PZ0O26OD9U
Related reactions
0 records
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Compound notes
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