tert-Butyl N-(1-hydroxyhex-4-en-2-yl)carbamate - CAS 1798428-10-0

Name: tert-Butyl N-(1-hydroxyhex-4-en-2-yl)carbamate
Brand: BOC Sciences
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Catalog:	BB074011
Product Name:	tert-Butyl N-(1-hydroxyhex-4-en-2-yl)carbamate
CAS:	1798428-10-0
Synonyms:	tert-butyl N-(1-hydroxyhex-4-en-2-yl)carbamate; tert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate; tert-butylN-(1-hydroxyhex-4-en-2-yl)carbamate

Technical Data

IUPAC Name:	tert-butyl N-[(E)-1-hydroxyhex-4-en-2-yl]carbamate
Description:	tert-Butyl N-(1-hydroxyhex-4-en-2-yl)carbamate is used in the preparation of antitumor and antiviral agents.
Molecular Weight:	215.28
Molecular Formula:	C11H21NO3
Canonical SMILES:	CC=CCC(CO)NC(=O)OC(C)(C)C
InChI:	InChI=1S/C11H21NO3/c1-5-6-7-9(8-13)12-10(14)15-11(2,3)4/h5-6,9,13H,7-8H2,1-4H3,(H,12,14)/b6-5+
InChI Key:	SUDUBZVFUWTVSC-AATRIKPKSA-N
Solubility:	Chlorofrom (Slightly), DMSO (Slightly)
Appearance:	Colourless Thick Oil
Storage:	4°C, Inert atmosphere, Light Sensitive
References:	Liu, D., et al. PCT Int. Appl. (2020), WO 2020006432 A1.

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	218
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	215.15214353
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	215.15214353
Rotatable Bond Count:	6
Topological Polar Surface Area:	58.6Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6