| CAS Number | 1018266-14-2 |
| Catalog Number | AG00H9MZ(AGN-PC-0WQZW4) |
| Chemical Name | 3-(Butylcarbamoyl)phenoxyacetic acid |
| IUPAC Name | 2-[3-(butylcarbamoyl)phenoxy]acetic acid |
| InChI | InChI=1S/C13H17NO4/c1-2-3-7-14-13(17)10-5-4-6-11(8-10)18-9-12(15)16/h4-6,8H,2-3,7,9H2,1H3,(H,14,17)(H,15,16) |
| InChI Key | DUDTUZKLQHYRTK-UHFFFAOYSA-N |
| MDL Number | MFCD10027954 |
| Molecular Formula | C13H17NO4 |
| Molecular Weight | 251.2784 |
| SMILES | CCCCNC(=O)c1cccc(c1)OCC(=O)O |
| Synonyms | 3-(BUTYLCARBAMOYL)PHENOXYACETIC ACID,
1018266-14-2,
2-(3-(Butylcarbamoyl)phenoxy)acetic acid,
ZINC20229353,
AKOS026671034,
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| Complexity | 280 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 251.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.282g/mol |
| Monoisotopic Mass | 251.116g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 75.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
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