4-[(Cyanomethyl)carbamoyl]phenylboronic Acid - CAS 1056636-11-3
Catalog: |
BB001689 |
Product Name: |
4-[(Cyanomethyl)carbamoyl]phenylboronic Acid |
CAS: |
1056636-11-3 |
Synonyms: |
[4-[(cyanomethylamino)-oxomethyl]phenyl]boronic acid; [4-(cyanomethylcarbamoyl)phenyl]boronic acid |
IUPAC Name: | [4-(cyanomethylcarbamoyl)phenyl]boronic acid |
Description: | 4-[(Cyanomethyl)carbamoyl]phenylboronic Acid (CAS# 1056636-11-3) is a useful research chemical compound. |
Molecular Weight: | 203.99 |
Molecular Formula: | C9H9N2O3B |
Canonical SMILES: | B(C1=CC=C(C=C1)C(=O)NCC#N)(O)O |
InChI: | InChI=1S/C9H9BN2O3/c11-5-6-12-9(13)7-1-3-8(4-2-7)10(14)15/h1-4,14-15H,6H2,(H,12,13) |
InChI Key: | XHRYRSBKDZTAEB-UHFFFAOYSA-N |
LogP: | -0.98932 |
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 |
AU-2015274554-A1 | N-(cyanomethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide hydrochloride salts | 20140612 |
AU-2015274554-B2 | N-(cyanomethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide hydrochloride salts | 20140612 |
AU-2015274554-B9 | N-(cyanomethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide hydrochloride salts | 20140612 |
EA-032639-B1 | HYDROCHLORIDE SALTS N- (CYANOMETHYL) -4- (2- (4-MORFOLINOPHENYLAMINO) Pyrimidin-4-IL) BENZMIDE | 20140612 |
EP-3154950-A1 | N-(cyanomethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide hydrochloride salts | 20140612 |
Complexity: | 266 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 204.0706223 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 204.0706223 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 93.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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