Ethyl 2-amino-3-(hydroxy(oxido)amino)benzoate
Basic information
- CAS
61063-11-4- Standard SMILES
CCOC(=O)c1cccc([N+](=O)[O-])c1N- InChIKey
MIVXXTKDCKQHCD-UHFFFAOYSA-N- Molecular formula
- C9H10N2O4
- Average molar mass
- 210.19 g/mol
- Monoisotopic mass
- 210.0640568
Names & identifiers
- Preferred name
- Ethyl 2-amino-3-(hydroxy(oxido)amino)benzoate
- IUPAC
- ethyl 2-amino-3-nitrobenzoate
- English name
- ethyl 2-amino-3-nitro-benzoate
- Molecular formula
- C9H10N2O4
- Molecular weight
- 210.19
Names & synonyms
ethyl 2-amino-3-nitrobenzoate61063-11-49EK8TYD2RCEthyl 2-amino-3-(hydroxy(oxido)amino)benzoateNSC-696044DTXSID90209944RefChem:1084787DTXCID401324352-Amino-3-nitrobenzoic acid ethyl esterMFCD12547156ethyl 2-amino-3-nitro-benzoatebenzoic acid, 2-amino-3-nitro-, ethyl ester
Show more names
2-1Mino-3-nitrobenzoic acid ethyl ester
UNII-9EK8TYD2RCNSC 696044NSC696044Ethyl 3-nitroanthranilateethyl 3-nitro-2-aminobenzoateSCHEMBL4728649CHEMBL1991708MIVXXTKDCKQHCD-UHFFFAOYSA-N
Database identifiers
- CAS
61063-11-4- PubChem CID
- 393670
- DTXSID
DTXSID90209944- ChEMBL
CHEMBL1991708- UNII
- 9EK8TYD2RC
- Nikkaji
- J90.127J
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 98.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 251
Physicochemical properties
- Melting point
- 108 °C · 108 °C
- Boiling point
- 350.6 · 350.6±22.0 °C(Predicted)
- Density
- 1.33 · 1.330±0.06 g/cm3(Predicted)
- pka
- -2.83 · -2.83±0.25(Predicted)
- FDA UNII
- 9 EK8TYD2RC · 9EK8TYD2RC
Chemistry & industry
Applications
Uses2-Amino-3-nitrobenzoic Acid Ethyl Ester, is a building block used in synthesis of various compounds, such as Ethyl 4-[4-(4-Substituted Piperidin-1-yl)]benzylpyrrolo[1,2-a]quinoxalinecarboxylate derivatives having Antiproliferative effect on human leukemia cells.
Upstream & downstream products
Downstream products
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Related reactions
3 records
Compound notes
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