| CAS Number | 896717-80-9 |
| Catalog Number | AG0043SO(AGN-PC-0WB4UP) |
| Chemical Name | 5-Amino-2-(((tetrahydrofuran-2-yl)methyl)amino)benzoic acid |
| IUPAC Name | 5-amino-2-(oxolan-2-ylmethylamino)benzoic acid |
| InChI | InChI=1S/C12H16N2O3/c13-8-3-4-11(10(6-8)12(15)16)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7,13H2,(H,15,16) |
| InChI Key | WDIRKHDCKISVHQ-UHFFFAOYSA-N |
| MDL Number | MFCD07657462 |
| Molecular Formula | C12H16N2O3 |
| Molecular Weight | 236.2670 |
| SMILES | C1(=CC(=CC=C1NCC1CCCO1)N)C(O)=O |
| Synonyms | 896717-80-9,
5-AMINO-2-[(TETRAHYDRO-2-FURANYLMETHYL)AMINO]BENZOIC ACID,
5-amino-2-(oxolan-2-ylmethylamino)benzoic acid,
AC1NS6JR,
CTK5G3377,
A4040/0172276,
DTXSID20415450,
WDIRKHDCKISVHQ-UHFFFAOYSA-N,
CHEMBRDG-BB 7601657,
ZX-CM017420,
MFCD07657462,
AKOS005795030,
MCULE-7157376287,
BC4245835,
Y-3184,
5-Amino-2-(((tetrahydrofuran-2-yl)methyl)amino)benzoic acid,
Benzoic acid, 5-amino-2-[[(tetrahydro-2-furanyl)methyl]amino]-,
CID5304569,
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| Complexity | 273 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 236.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 236.271g/mol |
| Monoisotopic Mass | 236.116g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 84.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
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