2-Piperidinoethyl isothiocyanate - CAS 32813-24-4

Catalog:	BB021424
Product Name:	2-Piperidinoethyl isothiocyanate
CAS:	32813-24-4
Synonyms:	1-(2-isothiocyanatoethyl)piperidine

Technical Data

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Computed Properties

IUPAC Name:	1-(2-isothiocyanatoethyl)piperidine
Description:	2-Piperidinoethyl isothiocyanate (CAS# 32813-24-4) is a useful research chemical.
Molecular Weight:	170.28
Molecular Formula:	C8H14N2S
Canonical SMILES:	C1CCN(CC1)CCN=C=S
InChI:	InChI=1S/C8H14N2S/c11-8-9-4-7-10-5-2-1-3-6-10/h1-7H2
InChI Key:	KMTVCPOROYMLTN-UHFFFAOYSA-N
Boiling Point:	269.3 °C at 760 mmHg
Purity:	95 %
Density:	1.030 g/cm³
Appearance:	Yellow to orange to brown liquid
MDL:	MFCD00041232
LogP:	1.51300

Publication Number	Title	Priority Date
WO-2021194908-A1	Modified dipeptide cleavases, uses thereof and related kits	20200324
WO-2020201350-A1	Means and methods for single molecule peptide sequencing	20190403
WO-2020198264-A1	Modified cleavases, uses thereof and related kits	20190326
US-2021214701-A1	Modified cleavases, uses thereof and related kits	20190326
WO-2020154208-A1	Methods and compositions of accelerating reactions for polypeptide analysis and related uses	20190121

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GHS Hazard Statement:	H301 (88.37%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, 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:	Danger

Complexity:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.08776963
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	170.08776963
Rotatable Bond Count:	3
Topological Polar Surface Area:	47.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5