| CAS Number | 1256633-29-0 |
| Catalog Number | AG00AA6M(AGN-PC-0WADVA) |
| Chemical Name | methyl 3-chloro-4-(4-methylpiperazin-1-yl)benzoate |
| IUPAC Name | methyl 3-chloro-4-(4-methylpiperazin-1-yl)benzoate |
| InChI | InChI=1S/C13H17ClN2O2/c1-15-5-7-16(8-6-15)12-4-3-10(9-11(12)14)13(17)18-2/h3-4,9H,5-8H2,1-2H3 |
| InChI Key | CCHYJZXLHBLDSG-UHFFFAOYSA-N |
| MDL Number | MFCD18071042 |
| Molecular Formula | C13H17ClN2O2 |
| Molecular Weight | 268.7393 |
| SMILES | COC(=O)c1ccc(N2CCN(C)CC2)c(Cl)c1 |
| Synonyms | Methyl 3-Chloro-4-(4-methylpiperazino)benzoate,
1256633-29-0,
Methyl 3-chloro-4-(4-methylpiperazin-1-yl)benzoate,
7021AJ,
MFCD18071042,
ZINC90513329,
AKOS027256058,
RTR-017448,
SY011951,
TZ001004,
DB-062395,
CS-0036701,
FT-0738136,
MFCD18071042 (95%),
C13H17ClN2O2,
4702-13-0,
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| Complexity | 293 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 268.098g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 268.741g/mol |
| Monoisotopic Mass | 268.098g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 32.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number