Boc-3-isothiocyanatopropylamine - CAS 286955-45-1

Catalog:	BB019916
Product Name:	Boc-3-isothiocyanatopropylamine
CAS:	286955-45-1
Synonyms:	Tert-Butyl N-(3-isothiocyanatopropyl)carbamate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl N-(3-isothiocyanatopropyl)carbamate
Description:	Boc-3-isothiocyanatopropylamine (CAS# 286955-45-1) is a useful research chemical.
Molecular Weight:	216.30
Molecular Formula:	C9H16N2O2S
Canonical SMILES:	CC(C)(C)OC(=O)NCCCN=C=S
InChI:	InChI=1S/C9H16N2O2S/c1-9(2,3)13-8(12)11-6-4-5-10-7-14/h4-6H2,1-3H3,(H,11,12)
InChI Key:	CLFBORGOMXNXFH-UHFFFAOYSA-N
Melting Point:	67-72 ℃
Purity:	≥ 96 % (GC)
Appearance:	Yellow or almost white powder
Storage:	Store at 2-8 ℃
MDL:	MFCD00674500
LogP:	2.20840

Publication Number	Title	Priority Date
WO-2021195295-A1	Bifunctional molecules and methods of using thereof	20200324
WO-2020247973-A1	Methods and compositions for treating cancer with cancer-targeted adjuvants	20190603
WO-2019051428-A1	CAS9 ANTIBODY MEDIA ADMINISTRATION TO MAMMALIAN CELLS	20170911
EP-3681999-A1	Antibody-mediated delivery of cas9 to mammalian cells	20170911
US-2020362038-A1	Antibody-mediated delivery of cas9 to mammalian cells	20170911

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Related Functional Groups

Sulfur Compounds

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[6633-90-5]
1,4-Butanedithiol diacetate
[85-47-2]
1-Naphthalenesulfonic acid
[1005626-64-1]
3-(1,3-Dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
[72799-34-9]
3-(2-Ethoxyphenyl)-2-Thioxoimidazolidin-4-One
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P342+P316, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	230
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	216.09324893
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	216.09324893
Rotatable Bond Count:	6
Topological Polar Surface Area:	82.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7