1-Adamantyl isothiocyanate - CAS 4411-26-1

Catalog:	BB025529
Product Name:	1-Adamantyl isothiocyanate
CAS:	4411-26-1
Synonyms:	1-isothiocyanatoadamantane

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Computed Properties

IUPAC Name:	1-isothiocyanatoadamantane
Description:	1-Adamantyl isothiocyanate (CAS# 4411-26-1) is a useful research chemical.
Molecular Weight:	193.31
Molecular Formula:	C11H15NS
Canonical SMILES:	C1C2CC3CC1CC(C2)(C3)N=C=S
InChI:	InChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
InChI Key:	YPKFLUARLJRPQM-UHFFFAOYSA-N
Boiling Point:	297.6 °C at 760 mmHg
Density:	1.35 g/cm³
MDL:	MFCD00074736
LogP:	3.05800

Publication Number	Title	Priority Date
US-10689367-B2	Triazole pyridyl compounds as agonists of the APJ receptor	20161116
US-2019300507-A1	Triazole pyridyl compounds as agonists of the apj receptor	20161116
EP-3541803-B1	Triazole pyridyl compounds as agonists of the apj receptor	20161116
EP-3519467-A1	Bis-phosphaguanidine and poly-phosphaguanidine ligands with group iv metal catalysts produced therefrom	20160930
EP-3519470-A1	Phosphaguanidine group iv metal olefin polymerization catalysts	20160930

PMID	Publication Date	Title	Journal
21974809	20120101	Cytotoxic properties of Adamantyl isothiocyanate and potential in vivo metabolite adamantyl-N-acetylcystein in gynecological cancer cells	Chemical biology & drug design
17129641	20070201	Synthesis, antimicrobial, and anti-inflammatory activities of novel 2-(1-adamantyl)-5-substituted-1,3,4-oxadiazoles and 2-(1-adamantylamino)-5-substituted-1,3,4-thiadiazoles	European journal of medicinal chemistry
15110853	20040515	Carbonic anhydrase inhibitors: aromatic and heterocyclic sulfonamides incorporating adamantyl moieties with strong anticonvulsant activity	Bioorganic & medicinal chemistry

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GHS Hazard Statement:	H302 (97.56%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	237
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	193.09252066
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	193.09252066
Rotatable Bond Count:	1
Topological Polar Surface Area:	44.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.2