1-Boc-azetidine-3-carboxaldehyde - CAS 177947-96-5

Catalog:	BB013357
Product Name:	1-Boc-azetidine-3-carboxaldehyde
CAS:	177947-96-5
Synonyms:	3-formyl-1-azetidinecarboxylic acid tert-butyl ester; tert-butyl 3-formylazetidine-1-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl 3-formylazetidine-1-carboxylate
Description:	1-Boc-azetidine-3-carboxaldehyde (CAS# 177947-96-5) is a useful research chemical.
Molecular Weight:	185.22
Molecular Formula:	C9H15NO3
Canonical SMILES:	CC(C)(C)OC(=O)N1CC(C1)C=O
InChI:	InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-4-7(5-10)6-11/h6-7H,4-5H2,1-3H3
InChI Key:	JVQOZRRUGOADSU-UHFFFAOYSA-N
Boiling Point:	256.6 °C at 760 mmHg
Density:	1.188 g/cm³
Appearance:	Liquid
LogP:	0.99010

Publication Number	Title	Priority Date
US-2021323945-A1	Crystalline forms of phthalazinone compound	20200421
US-2021323946-A1	Process for preparing a phthalazinone derivative and intermediates thereof	20200421
WO-2021190727-A1	Compounds and their use in the treatment of bacterial infection	20200324
WO-2021170109-A1	Tropomyosin receptor kinase (trk) degradation compounds and methods of use	20200226
WO-2021155321-A2	Compounds and uses thereof	20200129

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	213
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	185.10519334
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	185.10519334
Rotatable Bond Count:	3
Topological Polar Surface Area:	46.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4