3-(2,2-Dimethylpropionylamino)benzoic acid - CAS 56619-96-6
Catalog: |
BB055885 |
Product Name: |
3-(2,2-Dimethylpropionylamino)benzoic acid |
CAS: |
56619-96-6 |
Synonyms: |
3-(2,2-dimethylpropionylamino)benzoic acid; 3-(2,2-dimethylpropanoylamino)benzoic acid; 3-Pivalamidobenzoic acid; 3-(2,2-dimethylpropanamido)benzoic acid; 3-[(2,2-Dimethylpropanoyl)amino]benzoic acid; Benzoic acid, 3-[(2,2-dimethyl-1-oxopropyl)amino]-; 3-Pivalamidobenzoicacid |
IUPAC Name: | 3-(2,2-dimethylpropanoylamino)benzoic acid |
Description: | 3-(2,2-Dimethylpropionylamino)benzoic acid |
Molecular Weight: | 221.25 |
Molecular Formula: | C12H15NO3 |
Canonical SMILES: | CC(C)(C)C(=O)NC1=CC=CC(=C1)C(=O)O |
InChI: | InChI=1S/C12H15NO3/c1-12(2,3)11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15) |
InChI Key: | HGYDTYONFLKGIQ-UHFFFAOYSA-N |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020249956-A1 | Modulators of tmem16a for treating respiratory disease | 20190612 |
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Complexity: | 281 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 221.10519334 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 221.10519334 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 66.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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