Ethyl 3-amino-4-[(3-hydroxybutyl)amino]benzoate
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Basic information
- CAS
1220018-81-4- Standard SMILES
CCOC(=O)c1ccc(NCCC(C)O)c(N)c1- InChIKey
KLZQUUWBMJNNHN-UHFFFAOYSA-N- Molecular formula
- C13H20N2O3
- Average molar mass
- 252.31 g/mol
- Monoisotopic mass
- 252.1473925
Names & identifiers
- Preferred name
- Ethyl 3-amino-4-[(3-hydroxybutyl)amino]benzoate
- IUPAC
- ethyl 3-amino-4-(3-hydroxybutylamino)benzoate
- English name
- Ethyl 3-amino-4-[(3-hydroxybutyl)amino]benzoate
- Molecular formula
- C13H20N2O3
- Molecular weight
- 252.31
Names & synonyms
Ethyl 3-amino-4-[(3-hydroxybutyl)amino]benzoate1220018-81-4Ethyl 3-amino-4-((3-hydroxybutyl)amino)benzoateethyl 3-amino-4-(3-hydroxybutylamino)benzoateAKOS015854562Ethyl3-amino-4-((3-hydroxybutyl)amino)benzoateBenzoic acid, 3-amino-4-[(3-hydroxybutyl)amino]-, ethyl ester
Database identifiers
- CAS
1220018-81-4- PubChem CID
- 56832062
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 84.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 261
Physicochemical properties
- Boiling point
- 463.7 · 463.7±45.0 °C(Predicted)
- Density
- 1.184 · 1.184±0.06 g/cm3(Predicted)
- pka
- 15.05 · 15.05±0.20(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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