4-Ureidophenylboronic Acid Pinacol Ester - CAS 877134-77-5
Catalog: |
BB038607 |
Product Name: |
4-Ureidophenylboronic Acid Pinacol Ester |
CAS: |
877134-77-5 |
Synonyms: |
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea |
IUPAC Name: | [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea |
Description: | 4-Ureidophenylboronic Acid Pinacol Ester (CAS# 877134-77-5) is a useful research chemical. |
Molecular Weight: | 262.11 |
Molecular Formula: | C13H19N2O3B |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)N |
InChI: | InChI=1S/C13H19BN2O3/c1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)16-11(15)17/h5-8H,1-4H3,(H3,15,16,17) |
InChI Key: | BVWCMMVUJQHJJE-UHFFFAOYSA-N |
Boiling Point: | 379.7 °C at 760 mmHg |
Density: | 1.14 g/cm3 |
LogP: | 2.24970 |
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 |
WO-2019138107-A1 | Inhibitors of indoleamine 2,3-dioxygenase and/or tryptophan 2,3-dioxygenase | 20180115 |
EP-3740493-A1 | Inhibitors of indoleamine 2,3-dioxygenase and/or tryptophan 2,3-dioxygenase | 20180115 |
US-2020405696-A1 | Inhibitors of indoleamine 2,3-dioxygenase and/or tryptophan 2,3-dioxygenase | 20180115 |
AU-2017294983-A1 | Inhibitors of tryptophan 2,3-dioxygenase | 20160713 |
EP-3269714-A1 | Inhibitors of tryptophan 2,3-dioxygenase | 20160713 |
PMID | Publication Date | Title | Journal |
17922005 | 20071101 | ATP-competitive inhibitors of the mitotic kinesin KSP that function via an allosteric mechanism | Nature chemical biology |
Complexity: | 336 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 262.1488726 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 262.1488726 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 73.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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