| CAS Number | 876890-63-0 |
| Catalog Number | AG004K7Z(AGN-PC-0WB53E) |
| Chemical Name | 2-Methyl-3-(tetrahydrofuran-2-carboxamido)benzoic acid |
| IUPAC Name | 2-methyl-3-(oxolane-2-carbonylamino)benzoic acid |
| InChI | InChI=1S/C13H15NO4/c1-8-9(13(16)17)4-2-5-10(8)14-12(15)11-6-3-7-18-11/h2,4-5,11H,3,6-7H2,1H3,(H,14,15)(H,16,17) |
| InChI Key | BRKAIKMVNULTPQ-UHFFFAOYSA-N |
| MDL Number | MFCD06091787 |
| Molecular Formula | C13H15NO4 |
| Molecular Weight | 249.2625 |
| SMILES | C(=O)(C1CCCO1)NC1=CC=CC(C(O)=O)=C1C |
| Synonyms | 876890-63-0,
2-METHYL-3-[(TETRAHYDRO-2-FURANYLCARBONYL)AMINO]BENZOIC ACID,
STK277154,
2-methyl-3-[(tetrahydrofuran-2-ylcarbonyl)amino]benzoic acid,
AC1MKPNP,
BAS 11415169,
2-Methyl-3-(tetrahydrofuran-2-carboxamido)benzoic acid,
CTK5F8896,
DTXSID00390291,
CHEMBRDG-BB 9071423,
BBL005617,
MFCD06091787,
AKOS000644878,
AKOS022061038,
MCULE-9953711766,
Y-2062,
2-methyl-3-(oxolane-2-carbonylamino)benzoic acid,
2-Methyl-3-[(tetrahydro-furan-2-carbonyl)-amino]-benzoic acid,
CHEMBRDG-BB9071423,
CID3161224,
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| Complexity | 331 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 249.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 249.266g/mol |
| Monoisotopic Mass | 249.1g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 75.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
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Certificate of Analysis
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