| CAS Number | 1704063-92-2 |
| Catalog Number | AG00AROZ(AGN-PC-0WCRK8) |
| Chemical Name | {4-Fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl}boronic acid |
| IUPAC Name | [4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]boronic acid |
| InChI | InChI=1S/C12H18BFN2O2/c1-15-4-6-16(7-5-15)9-10-8-11(13(17)18)2-3-12(10)14/h2-3,8,17-18H,4-7,9H2,1H3 |
| InChI Key | CTZZIMUPKCKUNQ-UHFFFAOYSA-N |
| MDL Number | MFCD27935736 |
| Molecular Formula | C12H18BFN2O2 |
| Molecular Weight | 252.0929 |
| SMILES | FC1=C(C=C(C=C1)B(O)O)CN1CCN(CC1)C |
| Synonyms | 1704063-92-2,
4-fluoro-3-((4-methylpiperazin-1-yl)methyl)phenylboronic acid,
{4-Fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl}boronic acid,
MFCD27935736,
AKOS025286223,
ZINC170001808,
AM87714,
AS-55344,
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| Complexity | 263 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 252.145g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 252.096g/mol |
| Monoisotopic Mass | 252.145g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 46.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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