| CAS Number | 2131798-13-3 |
| Catalog Number | AG01EOS0(AGN-PC-3H46I8) |
| Chemical Name | Ganfeborole (hydrochloride) |
| IUPAC Name | 2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol;hydrochloride |
| InChI | InChI=1S/C10H13BClNO4.ClH/c12-6-1-2-7(16-4-3-14)10-9(6)8(5-13)17-11(10)15;/h1-2,8,14-15H,3-5,13H2;1H/t8-;/m1./s1 |
| InChI Key | FUOKBESTQMGROA-DDWIOCJRSA-N |
| MDL Number | MFCD31657361 |
| Molecular Formula | C10H14BCl2NO4 |
| Molecular Weight | 293.9395 |
| SMILES | C(O)COC1=C2B(O)O[C@H](CN)C2=C(Cl)C=C1.[H]Cl |
| UNII | P83HS633ZK |
| Synonyms | 3-(aminomethyl)-4-chloro-7-(2-hydroxyethoxy)benzo(c)(1,2)oxaborol-1(3H)-ol,
GSK656,
GSK656,
UNII-P83HS633ZK,
P83HS633ZK,
GSK-656,
2131798-13-3,
CHEMBL4082159,
GSK-070,
GSK-3036656,
HY-107775,
CS-0030140,
Ethanol, 2-(((3S)-3-(aminomethyl)-4-chloro-1,3-dihydro-1-hydroxy-2,1-benzoxaborol-7-yl)oxy)-, hydrochloride (1:1),
|
| Complexity | 261 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 293.039g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 293.935g/mol |
| Monoisotopic Mass | 293.039g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 84.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number