Oxetane-3-boronic Acid Pinacol Ester - CAS 1396215-84-1

Name: Oxetane-3-boronic Acid Pinacol Ester
Brand: BOC Sciences
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Catalog:	BB008970
Product Name:	Oxetane-3-boronic Acid Pinacol Ester
CAS:	1396215-84-1
Synonyms:	4,4,5,5-tetramethyl-2-(3-oxetanyl)-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-(oxetan-3-yl)-1,3,2-dioxaborolane

Technical Data

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Computed Properties

IUPAC Name:	4,4,5,5-tetramethyl-2-(oxetan-3-yl)-1,3,2-dioxaborolane
Description:	Oxetane-3-boronic Acid Pinacol Ester (CAS# 1396215-84-1) is a useful research chemical.
Molecular Weight:	184.04
Molecular Formula:	C9H17O3B
Canonical SMILES:	B1(OC(C(O1)(C)C)(C)C)C2COC2
InChI:	InChI=1S/C9H17BO3/c1-8(2)9(3,4)13-10(12-8)7-5-11-6-7/h7H,5-6H2,1-4H3
InChI Key:	LBABXQQSDMILIX-UHFFFAOYSA-N
Appearance:	Solid
LogP:	1.47900

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GHS Hazard Statement:	H302+H332 (33.33%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-2019343838-A1	Kras g12c inhibitors and methods of using the same	20180504
US-11090304-B2	KRAS G12C inhibitors and methods of using the same	20180504

Complexity:	195
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	184.1270746
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	184.1270746
Rotatable Bond Count:	1
Topological Polar Surface Area:	27.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0