| CAS Number | 1072946-60-1 |
| Catalog Number | AG003M6F(AGN-PC-07XTZB) |
| Chemical Name | 1-(4-Carboxybutyl)indole-5-boronic acid |
| IUPAC Name | 5-(5-boronoindol-1-yl)pentanoic acid |
| InChI | InChI=1S/C13H16BNO4/c16-13(17)3-1-2-7-15-8-6-10-9-11(14(18)19)4-5-12(10)15/h4-6,8-9,18-19H,1-3,7H2,(H,16,17) |
| InChI Key | WAVUJDADJNKCDA-UHFFFAOYSA-N |
| MDL Number | MFCD11053846 |
| Molecular Formula | C13H16BNO4 |
| Molecular Weight | 261.0814 |
| SMILES | O=C(O)CCCCN1C=CC2=C1C=CC(B(O)O)=C2 |
| Synonyms | 1072946-60-1,
5-(5-Borono-1H-indol-1-yl)pentanoic acid,
1-(4-Carboxybutyl)indole-5-boronic acid,
ACMC-2098sg,
SCHEMBL2553879,
CTK4A5268,
DTXSID80674602,
ANW-15662,
MFCD11053846,
AKOS015836269,
ZINC169746648,
RTR-001598,
OR360866,
AX8231517,
TR-001598,
ST24023762,
Z7055,
A-4585,
I04-1894,
C13H16BNO4,
5-(5-Borono-1H-indol-1-yl)pentanoicacid,
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| Complexity | 313 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 261.117g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 261.084g/mol |
| Monoisotopic Mass | 261.117g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 82.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H332-H335
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Packing Group
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Precautionary statements
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P261-P280-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number