Nicotinamide 2-Methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonate - CAS 73581-79-0
Catalog: |
BB034879 |
Product Name: |
Nicotinamide 2-Methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonate |
CAS: |
73581-79-0 |
Synonyms: |
1,4-dioxo-2,3-dihydronaphthalene-2-sulfonic acid methyl ester;3-pyridinecarboxamide; methyl 1,4-dioxo-2,3-dihydronaphthalene-2-sulfonate;pyridine-3-carboxamide |
IUPAC Name: | 2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonic acid;pyridine-3-carboxamide |
Description: | Nicotinamide 2-Methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonate (CAS# 73581-79-0 ) is a useful research chemical. |
Molecular Weight: | 376.38 |
Molecular Formula: | C17H16N2O6S |
Canonical SMILES: | COS(=O)(=O)C1CC(=O)C2=CC=CC=C2C1=O.C1=CC(=CN=C1)C(=O)N |
InChI: | InChI=1S/C11H10O5S.C6H6N2O/c1-16-17(14,15)10-6-9(12)7-4-2-3-5-8(7)11(10)13;7-6(9)5-2-1-3-8-4-5/h2-5,10H,6H2,1H3;1-4H,(H2,7,9) |
InChI Key: | RMXKVUXLGPLYON-UHFFFAOYSA-N |
Boiling Point: | 507.3 °C at 760 mmHg |
LogP: | 2.94600 |
GHS Hazard Statement: | H315: Causes skin irritation [Warning Skin corrosion/irritation]; H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]; H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] |
Precautionary Statement: | P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 |
Signal Word: | Warning |
Complexity: | 574 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 376.07290741 |
Formal Charge: | 0 |
Heavy Atom Count: | 26 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 376.07290741 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 153 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
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