N-[3-[[4-(Chloromethyl)benzoyl]amino][1,1'-biphenyl]-4-yl]carbamic Acid tert-Butyl Ester - CAS 1003316-10-6

Catalog:	BB062386
Product Name:	N-[3-[[4-(Chloromethyl)benzoyl]amino][1,1'-biphenyl]-4-yl]carbamic Acid tert-Butyl Ester
CAS:	1003316-10-6
Synonyms:	N-[3-[[4-(Chloromethyl)benzoyl]amino][1,1'-biphenyl]-4-yl]carbamic Acid 1,1-Dimethylethyl Ester

Technical Data

IUPAC Name:	tert-butyl N-[2-[[4-(chloromethyl)benzoyl]amino]-4-phenylphenyl]carbamate
Description:	N-[3-[[4-(Aminomethyl)benzoyl]amino][1,1'-biphenyl]-4-yl]carbamic Acid tert-Butyl Ester is a reactant used in the preparation of carboxybenzylamino biaryls as histone deacetylase inhibitors and in the optimization of biaryl selective HDAC1&2 inhibitors.
Molecular Weight:	436.93
Molecular Formula:	C25H25ClN2O3
Canonical SMILES:	CC(C)(C)OC(=O)NC1=C(C=C(C=C1)C2=CC=CC=C2)NC(=O)C3=CC=C(C=C3)CCl
InChI:	InChI=1S/C25H25ClN2O3/c1-25(2,3)31-24(30)28-21-14-13-20(18-7-5-4-6-8-18)15-22(21)27-23(29)19-11-9-17(16-26)10-12-19/h4-15H,16H2,1-3H3,(H,27,29)(H,28,30)
InChI Key:	BRBNZJSDQOEXRB-UHFFFAOYSA-N
Solubility:	Chloroform, Dichloromethane, Methanol
Appearance:	White Solid
Storage:	Refrigerator
References:	Witter, D. et al. Bioorg. Med. Chem. Lett., 18, 726 (2008).

Complexity:	592
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	436.1553704
Formal Charge:	0
Heavy Atom Count:	31
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	436.1553704
Rotatable Bond Count:	7
Topological Polar Surface Area:	67.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.3