3-Amino-2-methyl-5-nitrobenzamide - CAS 3572-44-9
Catalog: |
BB022742 |
Product Name: |
3-Amino-2-methyl-5-nitrobenzamide |
CAS: |
3572-44-9 |
Synonyms: |
3-amino-2-methyl-5-nitrobenzamide |
IUPAC Name: | 3-amino-2-methyl-5-nitrobenzamide |
Description: | 3-Amino-2-methyl-5-nitrobenzamide (CAS# 3572-44-9) is a metabolite of the veterinary drug zoalene. |
Molecular Weight: | 195.18 |
Molecular Formula: | C8H9N3O3 |
Canonical SMILES: | CC1=C(C=C(C=C1C(=O)N)[N+](=O)[O-])N |
InChI: | InChI=1S/C8H9N3O3/c1-4-6(8(10)12)2-5(11(13)14)3-7(4)9/h2-3H,9H2,1H3,(H2,10,12) |
InChI Key: | RBLRQBGOUCRKRT-UHFFFAOYSA-N |
Boiling Point: | 339.3 °C at 760 mmHg |
Density: | 1.408 g/cm3 |
MDL: | MFCD01679715 |
LogP: | 2.57290 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
18834112 | 20081113 | Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors | Journal of medicinal chemistry |
8318867 | 19930501 | Depletion of the monoamino metabolites of Zoalene during frozen storage | Journal of AOAC International |
Complexity: | 251 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 195.06439116 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 195.06439116 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 115 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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