5-[(2-Chloroethyl)(ethyl)amino]benzene-1,3-dicarboxylic acid
Basic information
- CAS
6266-27-9- Standard SMILES
CCN(CCCl)c1cc(C(=O)O)cc(C(=O)O)c1- InChIKey
UQISITRJULHNFM-UHFFFAOYSA-N- Molecular formula
- C12H14ClNO4
- Average molar mass
- 271.69 g/mol
- Monoisotopic mass
- 271.0611356
Names & identifiers
- Preferred name
- 5-[(2-Chloroethyl)(ethyl)amino]benzene-1,3-dicarboxylic acid
- IUPAC
- 5-[2-chloroethyl(ethyl)amino]benzene-1,3-dicarboxylic acid
Names & synonyms
6266-27-95-[(2-chloroethyl)(ethyl)amino]benzene-1,3-dicarboxylic acidNSC36886DTXSID10284354NSC-36886
Database identifiers
- CAS
6266-27-9- PubChem CID
- 235474
- DTXSID
DTXSID10284354
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 288
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Compound notes
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