3-Cyanopyridine-5-boronic Acid Pinacol Ester - CAS 402718-29-0
Catalog: |
BB024411 |
Product Name: |
3-Cyanopyridine-5-boronic Acid Pinacol Ester |
CAS: |
402718-29-0 |
Synonyms: |
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinecarbonitrile; 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile |
IUPAC Name: | 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile |
Description: | 3-Cyanopyridine-5-boronic Acid Pinacol Ester (CAS# 402718-29-0) is a useful research chemical. |
Molecular Weight: | 230.07 |
Molecular Formula: | C12H15N2O2B |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)C#N |
InChI: | InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)10-5-9(6-14)7-15-8-10/h5,7-8H,1-4H3 |
InChI Key: | BOIKCRIMIQAFQJ-UHFFFAOYSA-N |
Boiling Point: | 352.638 °C at 760 mmHg |
Density: | 1.107 g/cm3 |
Appearance: | Off-white solid |
MDL: | MFCD07780755 |
LogP: | 0.20688 |
GHS Hazard Statement: | H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021099832-A2 | Adenosine receptor antagonist compounds | 20191119 |
WO-2021099838-A1 | Adenosine receptor antagonist compounds | 20191119 |
WO-2020215037-A1 | Combination with checkpoint inhibitors to treat cancer | 20190418 |
WO-2020109190-A1 | Tricyclic compounds for the treatment and prophylaxis of bacterial infection | 20181127 |
WO-2020109191-A1 | Aryl compounds for the treatment and prophylaxis of bacterial infection | 20181127 |
Complexity: | 332 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 230.1226579 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 230.1226579 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 55.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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