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| CAS No.: | 5464-58-4 |
|---|---|
| Name: | 3-Acetamido-5-nitrobenzoic acid |
| Molecular Structure: | |
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| Formula: | C9H8 N2 O5 |
| Molecular Weight: | 224.173 |
| Synonyms: | Benzoicacid, 3-acetamido-5-nitro- (6CI,7CI,8CI); 3-Acetamido-5-nitrobenzoic acid; NSC15321 |
| EINECS: | 226-760-5 |
| Density: | 1.526g/cm3 |
| Boiling Point: | 492.3°Cat760mmHg |
| Flash Point: | 251.6°C |
| PSA: | 112.22000 |
| LogP: | 1.84760 |
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Chemistry
Molecular Structure of 3-Acetamido-5-nitrobenzoic acid (CAS NO.5464-58-4):
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IUPAC Name: 3-Acetamido-5-nitrobenzoic acid
Molecular Formula: C9H8N2O5
Molecular Weight: 224.17
EINECS: 226-760-5
XLogP3: 1.1
H-Bond Donor: 2
H-Bond Acceptor: 5
Index of Refraction: 1.656
Molar Refractivity: 54 cm3
Molar Volume: 146.8 cm3
Surface Tension: 72.5 dyne/cm
Density: 1.526 g/cm3
Flash Point: 251.6 °C
Enthalpy of Vaporization: 79.96 kJ/mol
Boiling Point: 492.3 °C at 760 mmHg
Vapour Pressure: 1.65E-10 mmHg at 25°C
Canonical SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]
InChI: InChI=1S/C9H8N2O5/c1-5(12)10-7-2-6(9(13)14)3-8(4-7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)
InChIKey: PXAFGNQRBIXGLM-UHFFFAOYSA-N
Specification
3-Acetamido-5-nitrobenzoic acid (CAS NO.5464-58-4), its Synonyms are Benzoic acid,3-(acetylamino)-5-nitro- ; Benzoicacid, 3-acetamido-5-nitro- (6CI,7CI,8CI) .
The mustard derivative, bis-N,N'-[3-(N-(2-chloroethyl)-N-ethyl)amino-5- [N,N-dimethylamino)methyl)aminophenyl]-1,4-benzenedicarboxamide has been synthesized from 3-Acetamido-5-nitrobenzoic acid in a 6-step procedure. This compound alkylates exclusively in the minor groove of DNA, at the N3 site of adenines occurring in sequences of runs of adenines and (to a small extent) at 5'-TA and 5'-AT sites. Gel electrophoresis studies and in vitro cytotoxicity assays against repair-deficient AA8 mutant cell lines show it has a high degree of DNA interstrand cross-linking ability.