3,4,5-Trihydroxy-N-2-propyn-1-ylbenzamide - CAS 1790462-22-4
Catalog: |
BB076803 |
Product Name: |
3,4,5-Trihydroxy-N-2-propyn-1-ylbenzamide |
CAS: |
1790462-22-4 |
Synonyms: |
3,4,5-Trihydroxy-N-(prop-2-yn-1-yl)benzamide; 3,4,5-trihydroxy-N-prop-2-ynylbenzamide |
IUPAC Name: | 3,4,5-trihydroxy-N-prop-2-ynylbenzamide |
Description: | 3,4,5-Trihydroxy-N-2-propyn-1-ylbenzamide is used in the preparation of gallamide derivatives which is used for treatment of inflammatory allergic disease. |
Molecular Weight: | 207.18 |
Molecular Formula: | C10H9NO4 |
Canonical SMILES: | C#CCNC(=O)C1=CC(=C(C(=C1)O)O)O |
InChI: | InChI=1S/C10H9NO4/c1-2-3-11-10(15)6-4-7(12)9(14)8(13)5-6/h1,4-5,12-14H,3H2,(H,11,15) |
InChI Key: | YCBQWQWEFWLUKD-UHFFFAOYSA-N |
References: | Seo, Seung. et al., 61 pp. Repub. Korean Kongkae Taeho Kongbo.(2015). |
Complexity: | 270 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 207.05315777 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 4 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 207.05315777 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 89.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.6 |
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