(S)-3-(Boc-amino)-1-chloro-2-butanone - CAS 93371-30-3

Catalog:	BB040875
Product Name:	(S)-3-(Boc-amino)-1-chloro-2-butanone
CAS:	93371-30-3
Synonyms:	N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamic acid tert-butyl ester; tert-butyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
Description:	(S)-3-(Boc-amino)-1-chloro-2-butanone (CAS# 93371-30-3) is a useful research chemical.
Molecular Weight:	221.68
Molecular Formula:	C9H16ClNO3
Canonical SMILES:	CC(C(=O)CCl)NC(=O)OC(C)(C)C
InChI:	InChI=1S/C9H16ClNO3/c1-6(7(12)5-10)11-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,11,13)/t6-/m0/s1
InChI Key:	SUMIWORFUZTLFW-LURJTMIESA-N
LogP:	1.91190

Publication Number	Title	Priority Date
AU-2016380920-A1	Substituted 3-azabicyclo[3.1.0]hexanes as ketohexokinase inhibitors	20151229
AU-2016380920-B2	Substituted 3-azabicyclo[3.1.0]hexanes as ketohexokinase inhibitors	20151229
EP-3397631-A1	Substituted 3-azabicyclo[3.1.0]hexanes as ketohexokinase inhibitors	20151229
TW-201726659-A	Substituted 3-azabicyclo[3.1.0]hexane as a ketokinase inhibitor	20151229
US-10174007-B2	Substituted 3-azabicyclo[3.1.0]hexanes as ketohexokinase inhibitors	20151229

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501
Signal Word:	Danger

Complexity:	223
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	221.0818711
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	221.0818711
Rotatable Bond Count:	5
Topological Polar Surface Area:	55.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7