| CAS Number | 1038817-56-9 |
| Catalog Number | AG01EKDT |
| Chemical Name | 2-[[(tert-Butoxy)carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid |
| IUPAC Name | 2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid |
| InChI | InChI=1S/C13H15ClFNO4/c1-13(2,3)20-12(19)16-10(11(17)18)7-4-5-9(15)8(14)6-7/h4-6,10H,1-3H3,(H,16,19)(H,17,18) |
| InChI Key | FGKFRJIBXJOTLF-UHFFFAOYSA-N |
| MDL Number | MFCD07186276 |
| Molecular Formula | C13H15ClFNO4 |
| Molecular Weight | 303.7139 |
| SMILES | C(C)(C)(C)OC(=O)NC(C(=O)O)C1=CC(=C(C=C1)F)Cl |
| Synonyms | 1038817-56-9,
3-Chloro-a-(Boc-amino)-4-fluorobenzeneacetic acid,
2-((tert-butoxycarbonyl)amino)-2-(3-chloro-4-fluorophenyl)acetic acid,
AC1MSS68,
SCHEMBL12326242,
AKOS017560515,
AS-44097,
3-Chloro-alpha-(Boc-amino)-4-fluorobenzeneacetic acid,
2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid,
CID3564185,
2-(3-chloro-4-fluoro-phenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic Acid,
|
| Complexity | 372 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 303.067g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 303.714g/mol |
| Monoisotopic Mass | 303.067g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 75.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number