3-Amino-2,4,6-triiodo-alpha-methylbenzeneacetic acid
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Basic information
- CAS
21762-12-9- Standard SMILES
CC(C(=O)O)c1c(I)cc(I)c(N)c1I- InChIKey
ZSBOXQIYDXCBKN-UHFFFAOYSA-N- Molecular formula
- C9H8I3NO2
- Average molar mass
- 542.88 g/mol
- Monoisotopic mass
- 542.7689
Names & identifiers
- Preferred name
- 3-Amino-2,4,6-triiodo-alpha-methylbenzeneacetic acid
- IUPAC
- 2-(3-amino-2,4,6-triiodophenyl)propanoic acid
- English name
- 2-(3-Amino-2,4,6-triiodophenyl)propionic acid
- Molecular formula
- C9H8I3NO2
- Molecular weight
- 542.88
Names & synonyms
21762-12-9RefChem:10672873-Amino-2,4,6-triiodo-alpha-methylbenzeneacetic acid2-(3-amino-2,4,6-triiodophenyl)propanoic acidBRN 30346412-(3-Amino-2,4,6-triiodophenyl)propionic acidPropionic acid, 2-(3-amino-2,4,6-triiodophenyl)-SCHEMBL9696073DTXSID20944371Benzeneacetic acid, 3-amino-2,4,6-triiodo-α-methyl-
Database identifiers
- CAS
21762-12-9- PubChem CID
- 210852
- DTXSID
DTXSID20944371- Nikkaji
- J51.070J
Properties
Computed structural propertiesFilling in
- XLogP
- 3.2
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Boiling point
- 518.8 · 518.8±50.0 °C(Predicted)
- Density
- 2.679 · 2.679±0.06 g/cm3(Predicted)
- pka
- 3.78 · 3.78±0.21(Predicted)
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Related reactions
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Compound notes
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