| CAS Number | 905811-05-4 |
| Catalog Number | AG006CE8(AGN-PC-0WB3SM) |
| Chemical Name | 3-[(5-Chloro-2-methylphenyl)amino]-3-oxopropanoic acid |
| IUPAC Name | 3-(5-chloro-2-methylanilino)-3-oxopropanoic acid |
| InChI | InChI=1S/C10H10ClNO3/c1-6-2-3-7(11)4-8(6)12-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,12,13)(H,14,15) |
| InChI Key | TUXXXTLXVKEGJC-UHFFFAOYSA-N |
| MDL Number | MFCD08685831 |
| Molecular Formula | C10H10ClNO3 |
| Molecular Weight | 227.6443 |
| SMILES | C(=O)(CC(O)=O)NC1=C(C)C=CC(Cl)=C1 |
| Synonyms | 905811-05-4,
3-[(5-chloro-2-methylphenyl)amino]-3-oxopropanoic acid,
3-((5-Chloro-2-methylphenyl)amino)-3-oxopropanoic acid,
CTK5G8144,
DTXSID50586147,
CHEMBRDG-BB 4024713,
ZINC9355879,
MFCD08685831,
STK256842,
AKOS000100033,
MCULE-7257752757,
AJ-59535,
BB 0217143,
Y-4066,
3-(5-chloro-2-methylanilino)-3-oxopropanoic acid,
2-[(5-chloro-2-methylphenyl)carbamoyl]acetic acid,
3-[(5-Chloro-2-methylphenyl)amino]-3-oxopropanoic,
CHEMBRDG-BB4024713,
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| Complexity | 257 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 227.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 227.644g/mol |
| Monoisotopic Mass | 227.035g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 66.4A^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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