4-(1-Pyrazolyl)phenylboronic Acid - CAS 891270-35-2
Catalog: |
BB039350 |
Product Name: |
4-(1-Pyrazolyl)phenylboronic Acid |
CAS: |
891270-35-2 |
Synonyms: |
[4-(1-pyrazolyl)phenyl]boronic acid; (4-pyrazol-1-ylphenyl)boronic acid |
IUPAC Name: | (4-pyrazol-1-ylphenyl)boronic acid |
Description: | 4-(1-Pyrazolyl)phenylboronic Acid (CAS# 891270-35-2) is a reactant in the preparation of diaminothienopyrimidine anti-malarial agents which are orally active. |
Molecular Weight: | 187.99 |
Molecular Formula: | C9H9N2O2B |
Canonical SMILES: | B(C1=CC=C(C=C1)N2C=CC=N2)(O)O |
InChI: | InChI=1S/C9H9BN2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7,13-14H |
InChI Key: | XTVMZKCCFLOJBL-UHFFFAOYSA-N |
Boiling Point: | 374.051 °C at 760 mmHg |
Density: | 1.209 g/cm3 |
MDL: | MFCD06739055 |
LogP: | -0.44790 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
AU-2015271837-A1 | Tank-binding kinase inhibitor compounds | 20140603 |
AU-2015271837-B2 | Tank-binding kinase inhibitor compounds | 20140603 |
AU-2018208766-A1 | Tank-binding kinase inhibitor compounds | 20140603 |
CA-2951126-A1 | Tank-binding kinase inhibitor compounds | 20140603 |
EP-3152210-A1 | Tank-binding kinase inhibitor compounds | 20140603 |
Complexity: | 184 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 188.0757077 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 188.0757077 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 58.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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