3-(Dimethylcarbamoyl)benzoic Acid - CAS 858981-15-4
Catalog: |
BB063094 |
Product Name: |
3-(Dimethylcarbamoyl)benzoic Acid |
CAS: |
858981-15-4 |
Synonyms: |
3-[(Dimethylamino)carbonyl]benzoic Acid |
IUPAC Name: | 3-(dimethylcarbamoyl)benzoic acid |
Description: | 3-(Dimethylcarbamoyl)benzoic Acid is used in preparation of Sulfonamide derivatives as Orexin receptor agonists. |
Molecular Weight: | 193.19 |
Molecular Formula: | C10H11NO3 |
Canonical SMILES: | CN(C)C(=O)C1=CC(=CC=C1)C(=O)O |
InChI: | InChI=1S/C10H11NO3/c1-11(2)9(12)7-4-3-5-8(6-7)10(13)14/h3-6H,1-2H3,(H,13,14) |
InChI Key: | WBZUWTTYEQKRHF-UHFFFAOYSA-N |
References: | Yanagisawa, M., et al.:PCT Int. Appl., (2016). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 238 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 193.07389321 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 193.07389321 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 57.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.1 |
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