1-Isoindolinone-6-boronic Acid Pinacol Ester - CAS 1004294-80-7
Catalog: |
BB000227 |
Product Name: |
1-Isoindolinone-6-boronic Acid Pinacol Ester |
CAS: |
1004294-80-7 |
Synonyms: |
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one; 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one |
IUPAC Name: | 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one |
Description: | 1-Isoindolinone-6-boronic Acid Pinacol Ester (CAS# 1004294-80-7) is a useful research chemical. |
Molecular Weight: | 259.11 |
Molecular Formula: | C14H18NO3B |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(CNC3=O)C=C2 |
InChI: | InChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10/h5-7H,8H2,1-4H3,(H,16,17) |
InChI Key: | BUORFAFSDKNVNY-UHFFFAOYSA-N |
Boiling Point: | 466.8 °C at 760 mmHg |
Density: | 1.16 g/cm3 |
Appearance: | Solid |
Storage: | Inert atmosphere, 2-8 °C |
MDL: | MFCD11849992 |
LogP: | 1.55800 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021163254-A1 | Heterocyclic pad4 inhibitors | 20200212 |
US-2021214366-A1 | Bicyclic heterocycles as fgfr inhibitors | 20200115 |
US-2019322655-A1 | Novel triazolone derivatives or salts thereof and pharmaceutical compositions comprising the same | 20180321 |
CN-111886233-A | Novel triazolone derivative or salt thereof and pharmaceutical composition comprising the same | 20180321 |
US-10995086-B2 | Triazolone derivatives or salts thereof and pharmaceutical compositions comprising the same | 20180321 |
Complexity: | 380 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 259.1379736 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 259.1379736 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 47.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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