1-Boc-3-iodoazetidine - CAS 254454-54-1

Catalog:	BB018912
Product Name:	1-Boc-3-iodoazetidine
CAS:	254454-54-1
Synonyms:	3-iodo-1-azetidinecarboxylic acid tert-butyl ester; tert-butyl 3-iodoazetidine-1-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl 3-iodoazetidine-1-carboxylate
Description:	1-Boc-3-iodoazetidine (CAS# 254454-54-1) is a reagent in the structure based drug design of phosphodiesterase 9A inhibitors with brain penetration which has potential for Alzheimer's treatment.
Molecular Weight:	283.11
Molecular Formula:	C8H14INO2
Canonical SMILES:	CC(C)(C)OC(=O)N1CC(C1)I
InChI:	InChI=1S/C8H14INO2/c1-8(2,3)12-7(11)10-4-6(9)5-10/h6H,4-5H2,1-3H3
InChI Key:	XPDIKRMPZNLBAC-UHFFFAOYSA-N
Boiling Point:	282.037 °C at 760 mmHg
Density:	1.63 g/cm³
LogP:	1.97860

Publication Number	Title	Priority Date
WO-2021209539-A1	Pyrrolo[1,2-d][1,2,4]triazine-2-yl-acetamides as inhibitors of the nlrp3 inflammasome pathway	20200415
WO-2021206876-A1	Inhibitors of norovirus and coronavirus replication	20200410
WO-2021203010-A1	Pyrrolo[2,3-f]indazole and 2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaene derivatives as alpha-1-antitrypsin modulators for treating alpha-1-antitrypsin deficiency (aatd)	20200403
US-2021315896-A1	Indazole based compounds and associated methods of use	20200321
WO-2021194879-A1	Indazole based compounds and associated methods of use	20200321

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GHS Hazard Statement:	H302 (82.98%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	182
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	283.00693
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	283.00693
Rotatable Bond Count:	2
Topological Polar Surface Area:	29.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9