1-(Boc-amino)-3-butene - CAS 156731-40-7

Catalog:	BB011253
Product Name:	1-(Boc-amino)-3-butene
CAS:	156731-40-7
Synonyms:	tert-butyl N-but-3-enylcarbamate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl N-but-3-enylcarbamate
Description:	1-(Boc-amino)-3-butene (CAS# 156731-40-7) is a useful research chemical.
Molecular Weight:	171.24
Molecular Formula:	C9H17NO2
Canonical SMILES:	CC(C)(C)OC(=O)NCCC=C
InChI:	InChI=1S/C9H17NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h5H,1,6-7H2,2-4H3,(H,10,11)
InChI Key:	YWSXTMBDIBZHBB-UHFFFAOYSA-N
MDL:	MFCD11975862
LogP:	2.29160

Publication Number	Title	Priority Date
CN-111662220-A	Pleuromutilin compounds for treating novel bacterial infectious diseases secondary to coronavirus pneumonia	20200420
US-2020024141-A1	Renewable flame-retardant compounds derived from muconic acid	20180718
US-11059723-B2	Renewable flame-retardant compounds derived from muconic acid	20180718
WO-2019238616-A1	Novel heteroaryl heterocyclyl compounds for the treatment of autoimmune disease	20180612
US-10590152-B2	Pinene-based flame retardant compounds	20171214

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P273, P301+P312, P330, P391, and P501
Signal Word:	Warning

Complexity:	158
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	171.125928785
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	171.125928785
Rotatable Bond Count:	5
Topological Polar Surface Area:	38.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2