4,4'-(Hydroxymethylene)dibenzonitrile - CAS 134521-16-7

Name: 4,4'-(Hydroxymethylene)dibenzonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB007952
Product Name:	4,4'-(Hydroxymethylene)dibenzonitrile
CAS:	134521-16-7
Synonyms:	Bis(4-cyanophenyl)methanol; 4,4'-Dicyanobenzhydrol

Technical Data

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Computed Properties

IUPAC Name:	4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile
Description:	A metabolite of Letrozole.
Molecular Weight:	234.25
Molecular Formula:	C15H10N2O
Canonical SMILES:	C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)O
InChI:	InChI=1S/C15H10N2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8,15,18H
InChI Key:	JNJWXPZHWUOYRZ-UHFFFAOYSA-N
Boiling Point:	473.5 °C at 760 mmHg
Melting Point:	154-157 °C
Purity:	92 %
Density:	1.27 g/cm³
Appearance:	Light brown solid
Storage:	Sealed in dry, Room Temperature
LogP:	2.51166

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Related Functional Groups

Alcohols and Derivatives

[77987-49-6]C10H13NO3
Z-Glycinol
[108100-06-7]C9H12O2
(S)-1-(2-Methoxyphenyl)ethanol
[62972-93-4]C18H36O
(Z)-11-Octadecen-1-ol
[1946823-77-3]C7H9F3N2O
[1,4-Dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
[112256-09-4]C8H12O
1-Cyclopentyl-2-propyn-1-ol
[6712-35-2]C11H12O
2-Phenyl-4-pentyn-2-ol

Publication Number	Title	Priority Date
AU-2015273578-A1	Small molecule LFA-1 inhibitors	20140612
AU-2015273578-B2	Small molecule LFA-1 inhibitors	20140612
CA-2949934-A1	Small molecule lfa-1 inhibitors	20140612
CN-106470973-A	Small molecule LFA 1 inhibitor	20140612
EP-3154941-A1	Small molecule lfa-1 inhibitors	20140612

PMID	Publication Date	Title	Journal
23965986	20131101	The letrozole phase 1 metabolite carbinol as a novel probe drug for UGT2B7	Drug metabolism and disposition: the biological fate of chemicals
22367241	20120401	Simultaneous quantitative analysis of letrozole, its carbinol metabolite, and carbinol glucuronide in human plasma by LC-MS/MS	Analytical and bioanalytical chemistry
19845430	20091101	Deactivation of anti-cancer drug letrozole to a carbinol metabolite by polymorphic cytochrome P450 2A6 in human liver microsomes	Xenobiotica; the fate of foreign compounds in biological systems
19198839	20091001	Inhibition of drug metabolizing cytochrome P450s by the aromatase inhibitor drug letrozole and its major oxidative metabolite 4,4'-methanol-bisbenzonitrile in vitro	Cancer chemotherapy and pharmacology
19609393	20080813	Micellar electrokinetic chromatographic study of the separation of an aromatase inhibitor and a tryciclic antidepressant in the breast cancer treatment	Analytical chemistry insights

Complexity:	322
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	234.079312947
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	234.079312947
Rotatable Bond Count:	2
Topological Polar Surface Area:	67.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2