1,1-Dimethylethyl N-methyl-N-(4-nitrophenyl)carbamate - CAS 474020-88-7

Catalog:	BB063211
Product Name:	1,1-Dimethylethyl N-methyl-N-(4-nitrophenyl)carbamate
CAS:	474020-88-7
Synonyms:	1, 1- Dimethylethyl N- methyl- N- (4- nitrophenyl) - carbamic Acid

Technical Data

IUPAC Name:	tert-butyl N-methyl-N-(4-nitrophenyl)carbamate
Description:	1,1-Dimethylethyl N-methyl-N-(4-nitrophenyl)carbamate an intermediate in the synthesis of (3Z) -2, 3-Dihydro- 3- [[[4- (methylamino) phenyl] amino] phenylmethylene] - 2- oxo- 1H- Indole- 6- carboxylic Acid Methyl Ester (D492443), an impurity of Nintedanib (N478290), an angiokinase inhibitor and is used in the treatment of idiopathic pulmonary fibrosis. Also inhibits the process blood vessel formation which may be used to assist in cancer therapy.
Molecular Weight:	252.27
Molecular Formula:	C12H16N2O4
Canonical SMILES:	CC(C)(C)OC(=O)N(C)C1=CC=C(C=C1)[N+](=O)[O-]
InChI:	InChI=1S/C12H16N2O4/c1-12(2,3)18-11(15)13(4)9-5-7-10(8-6-9)14(16)17/h5-8H,1-4H3
InChI Key:	FKIOMBZTRAZEBX-UHFFFAOYSA-N
References:	Ahluwalia, N. et al. Am. J. Resp. Crit. Care Med., 190, 867 (2014); Mross, K. et al. Clin. Cancer Res., 16, 311 (2010).

Complexity:	311
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	252.111007
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	252.111007
Rotatable Bond Count:	3
Topological Polar Surface Area:	75.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3