2-(Boc-amino)-4-bromothiophene - CAS 868387-45-5

Catalog:	BB038080
Product Name:	2-(Boc-amino)-4-bromothiophene
CAS:	868387-45-5
Synonyms:	N-(4-bromo-2-thiophenyl)carbamic acid tert-butyl ester; tert-butyl N-(4-bromothiophen-2-yl)carbamate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl N-(4-bromothiophen-2-yl)carbamate
Description:	2-(Boc-amino)-4-bromothiophene (CAS# 868387-45-5) is an intermediate for the synthesis of bicyclic inhibitors of ROCK protein kinsae.
Molecular Weight:	278.17
Molecular Formula:	C9H12BrNO2S
Canonical SMILES:	CC(C)(C)OC(=O)NC1=CC(=CS1)Br
InChI:	InChI=1S/C9H12BrNO2S/c1-9(2,3)13-8(12)11-7-4-6(10)5-14-7/h4-5H,1-3H3,(H,11,12)
InChI Key:	QNGTVGAIEOIQBR-UHFFFAOYSA-N
Boiling Point:	279.302 °C at 760 mmHg
Density:	1.511 g/cm³
MDL:	MFCD13195314
LogP:	3.93060

Publication Number	Title	Priority Date
US-2021230153-A1	Aryl hydrocarbon receptor (ahr) agonists and uses thereof	20191220
WO-2021127301-A1	4-phenyl-n-(phenyl)thiazol-2-amine derivatives and related compounds as aryl hydrocarbon receptor (ahr) agonists for the treatment of e.g. angiogenesis implicated or inflammatory disorders	20191220
WO-2021112020-A1	Squarylium compound, optical filter, and image acquisition device	20191204
EP-3638661-A1	2,3-dihydroisoindole-1-carboxamides useful as ror-gamma modulators	20170614
US-2020115338-A1	Novel compounds	20170614

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Complexity:	217
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	276.97721
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	276.97721
Rotatable Bond Count:	3
Topological Polar Surface Area:	66.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2