| CAS Number | 1704081-10-6 |
| Catalog Number | AG00AR7V(AGN-PC-0WCTM9) |
| Chemical Name | [3-({4-[(tert-butoxy)carbonyl]piperazin-1-yl}sulfonyl)-4-methoxyphenyl]boronic acid |
| IUPAC Name | [4-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]boronic acid |
| InChI | InChI=1S/C16H25BN2O7S/c1-16(2,3)26-15(20)18-7-9-19(10-8-18)27(23,24)14-11-12(17(21)22)5-6-13(14)25-4/h5-6,11,21-22H,7-10H2,1-4H3 |
| InChI Key | SKELWGXKWWICSI-UHFFFAOYSA-N |
| MDL Number | MFCD28805555 |
| Molecular Formula | C16H25BN2O7S |
| Molecular Weight | 400.2549 |
| SMILES | COC1=CC=C(B(O)O)C=C1S(=O)(N2CCN(C(OC(C)(C)C)=O)CC2)=O |
| Synonyms | 1704081-10-6,
(3-((4-(tert-butoxycarbonyl)piperazin-1-yl)sulfonyl)-4-methoxyphenyl)boronic acid,
MFCD28805555,
ZINC230548566,
AM88383,
AS-55316,
(3-((4-(t-Butoxycarbonyl)piperazin-1-yl)sulfonyl)-4-methoxyphenyl)boronic acid,
[3-({4-[(tert-butoxy)carbonyl]piperazin-1-yl}sulfonyl)-4-methoxyphenyl]boronic acid,
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| Complexity | 609 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 400.148g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 400.253g/mol |
| Monoisotopic Mass | 400.148g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 125A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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