| CAS Number | 1430839-87-4 |
| Catalog Number | AG009K27 |
| Chemical Name | 2-Amino-4-fluoro-5-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzoic acid |
| IUPAC Name | 2-amino-4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid |
| InChI | InChI=1S/C13H18FN3O2/c1-16-3-2-4-17(6-5-16)12-7-9(13(18)19)11(15)8-10(12)14/h7-8H,2-6,15H2,1H3,(H,18,19) |
| InChI Key | XKQRMJNLOBUQOB-UHFFFAOYSA-N |
| MDL Number | MFCD15501926 |
| Molecular Formula | C13H18FN3O2 |
| Molecular Weight | 267.2993 |
| SMILES | O=C(O)C1=CC(=C(F)C=C1N)N2CCN(C)CCC2 |
| Synonyms | 1430839-87-4,
2-amino-4-fluoro-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid,
2-Amino-4-fluoro-5-(4-methyl-[1,4]diazepan-1-yl)-benzoic acid,
MFCD15501926,
ZINC50018341,
AKOS011266033,
NE64271,
CS-0061766,
2-Amino-4-fluoro-5-(4-methyl-1,4diazepan-1-yl)-benzoic acid,
ACN-045100,
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| Complexity | 329 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 267.138g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 267.304g/mol |
| Monoisotopic Mass | 267.138g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 69.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.6 |
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Certificate of Analysis
Lot Number