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1-Boc-3-(bromomethyl)azetidine

1-Boc-3-(bromomethyl)azetidine - CAS 253176-93-1

Catalog:	BB018856
Product Name:	1-Boc-3-(bromomethyl)azetidine
CAS:	253176-93-1
Synonyms:	3-(bromomethyl)-1-azetidinecarboxylic acid tert-butyl ester; tert-butyl 3-(bromomethyl)azetidine-1-carboxylate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	tert-butyl 3-(bromomethyl)azetidine-1-carboxylate
Description:	1-Boc-3-(bromomethyl)azetidine (CAS# 253176-93-1) is a useful research chemical.
Molecular Weight:	250.13
Molecular Formula:	C9H16BrNO2
Canonical SMILES:	CC(C)(C)OC(=O)N1CC(C1)CBr
InChI:	InChI=1S/C9H16BrNO2/c1-9(2,3)13-8(12)11-5-7(4-10)6-11/h7H,4-6H2,1-3H3
InChI Key:	PUKCUGDJEPVLPR-UHFFFAOYSA-N
Solubility:	Sparingly soluble in water at 25℃, 0.83 g/L.
Appearance:	Pale yellow solid or liquid
MDL:	MFCD16556174
LogP:	2.18610

Publication Number	Title	Priority Date
WO-2021190727-A1	Compounds and their use in the treatment of bacterial infection	20200324
CN-113214227-A	Heterocyclic compound and application thereof	20200121
CN-110981803-A	Anti-tumor compound and synthesis method and application thereof	20191101
CN-110981803-B	Anti-tumor compound and synthesis method and application thereof	20191101
US-2021147360-A1	Ssao inhibitors and use thereof	20191029

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Related Functional Groups

Halides

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GHS Hazard Statement:	H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	194
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	249.03644
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	249.03644
Rotatable Bond Count:	3
Topological Polar Surface Area:	29.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9