| CAS Number | 1294496-58-4 |
| Catalog Number | AG01B8NM(AGN-PC-0WCLFE) |
| Chemical Name | 2-Chloro-5-[(2,2-dimethylpropanamido)methyl]benzoic acid |
| IUPAC Name | 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid |
| InChI | InChI=1S/C13H16ClNO3/c1-13(2,3)12(18)15-7-8-4-5-10(14)9(6-8)11(16)17/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17) |
| InChI Key | XYNJWVZKEHCRHZ-UHFFFAOYSA-N |
| MDL Number | MFCD23703195 |
| Molecular Formula | C13H16ClNO3 |
| Molecular Weight | 269.7240 |
| SMILES | ClC1=C(C(=O)O)C=C(C=C1)CNC(C(C)(C)C)=O |
| Synonyms | 1294496-58-4,
2-chloro-5-(pivalamidomethyl)benzoic acid,
2-CHLORO-5-[(2,2-DIMETHYLPROPANOYLAMINO)-METHYL]-BENZOIC ACID,
2-chloro-5-[(2,2-dimethylpropanamido)methyl]benzoic acid,
2-Chloro-5-[(2,2-dimethylpropanoylamino)-methyl]benzoic acid,
SCHEMBL1671704,
XYNJWVZKEHCRHZ-UHFFFAOYSA-N,
MFCD23703195,
ZINC95642892,
AKOS027331601,
AS-41460,
2-chloro-5-(tert-butylcarbonylamino)methyl-benzoic acid,
5-(tert-butylcarbonylamino)methyl-2-chloro benzoic acid,
Z1982500562,
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoic acid,
|
| Complexity | 325 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 269.082g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 269.725g/mol |
| Monoisotopic Mass | 269.082g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 66.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number