N-Boc-5-bromoindoline - CAS 261732-38-1

Name: N-Boc-5-bromoindoline
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB019164
Product Name:	N-Boc-5-bromoindoline
CAS:	261732-38-1
Synonyms:	5-bromo-2,3-dihydroindole-1-carboxylic acid tert-butyl ester; tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate

Technical Data

IUPAC Name:	tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate
Description:	N-Boc-5-bromoindoline (CAS# 261732-38-1) is used in the synthetic preparation of biologically active compounds such as selective human β3 adrenergic receptor agonists.
Molecular Weight:	298.18
Molecular Formula:	C13H16BrNO2
Canonical SMILES:	CC(C)(C)OC(=O)N1CCC2=C1C=CC(=C2)Br
InChI:	InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-5,8H,6-7H2,1-3H3
InChI Key:	UOCVSZYBRMGQOL-UHFFFAOYSA-N
Boiling Point:	362.854 °C at 760 mmHg
Density:	1.4 g/cm³
MDL:	MFCD08059280
LogP:	3.81170

GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]; H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]; H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
TW-202045491-A	Azole derivatives	20190220
WO-2020171146-A1	Azole derivative	20190220
CN-111471037-A	Allylamine compound and application thereof	20190123
WO-2020099341-A1	Antibiotic compounds, methods of manufacturing the same, pharmaceutical compositions containing the same and uses thereof	20181112
CN-113272302-A	Antibiotic compounds, process for their manufacture, pharmaceutical compositions containing them and their use	20181112

Complexity:	300
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	297.03644
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	297.03644
Rotatable Bond Count:	2
Topological Polar Surface Area:	29.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4