2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile - CAS 214360-47-1
Catalog: |
BB016854 |
Product Name: |
2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile |
CAS: |
214360-47-1 |
Synonyms: |
2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile; 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile |
IUPAC Name: | 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile |
Description: | 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile (CAS# 214360-47-1) is a useful research chemical. |
Molecular Weight: | 215.06 |
Molecular Formula: | C12H14NO2B |
Canonical SMILES: | B1(OCC(CO1)(C)C)C2=CC=CC=C2C#N |
InChI: | InChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-6H,8-9H2,1-2H3 |
InChI Key: | QHAYLPAKZXKQSE-UHFFFAOYSA-N |
Boiling Point: | 368.1 °C at 760 mmHg |
Density: | 1.08 g/cm3 |
MDL: | MFCD04039011 |
LogP: | 1.32648 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020023356-A1 | Inhibitors of indoleamine 2,3-dioxygenase and methods of their use | 20180723 |
EP-3039020-A1 | Ido inhibitors | 20130827 |
EP-3039020-B1 | Ido inhibitors | 20130827 |
JP-2016530283-A | IDO inhibitor | 20130827 |
JP-6371851-B2 | IDO inhibitor | 20130827 |
Complexity: | 287 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 215.1117589 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 215.1117589 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 42.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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