2-[(Boc-amino)methyl]-5-bromothiophene - CAS 215183-27-0

Catalog:	BB016933
Product Name:	2-[(Boc-amino)methyl]-5-bromothiophene
CAS:	215183-27-0
Synonyms:	tert-butyl N-[(5-bromothiophen-2-yl)methyl]carbamate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl N-[(5-bromothiophen-2-yl)methyl]carbamate
Description:	2-[(Boc-amino)methyl]-5-bromothiophene (CAS# 215183-27-0) is a useful research chemical.
Molecular Weight:	292.19
Molecular Formula:	C10H14BrNO2S
Canonical SMILES:	CC(C)(C)OC(=O)NCC1=CC=C(S1)Br
InChI:	InChI=1S/C10H14BrNO2S/c1-10(2,3)14-9(13)12-6-7-4-5-8(11)15-7/h4-5H,6H2,1-3H3,(H,12,13)
InChI Key:	CVNITIPQHIGCKI-UHFFFAOYSA-N
Boiling Point:	371 °C at 760 mmHg
Melting Point:	51 °C
Purity:	95 %
Density:	1.416 g/cm³
MDL:	MFCD03659715
LogP:	3.92620

Publication Number	Title	Priority Date
EP-3484879-A1	Hydroxyquinolinone compounds having muscarinic receptor antagonist and beta2 adrenergic receptor agonist activity	20160713
US-10196386-B2	Compounds having muscarinic receptor antagonist and beta2 adrenergic receptor agonist activity	20160713
US-2018016267-A1	Compounds having muscarinic receptor antagonist and beta2 adrenergic receptor agonist activity	20160713
WO-2018011090-A1	Hydroxyquinolinone compounds having muscarinic receptor antagonist and beta2 adrenergic receptor agonist activity	20160713
EP-3484879-B1	Hydroxyquinolinone compounds having muscarinic receptor antagonist and beta2 adrenergic receptor agonist activity	20160713

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P317, P330, and P501
Signal Word:	Warning

Complexity:	230
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	290.99286
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	290.99286
Rotatable Bond Count:	4
Topological Polar Surface Area:	66.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2