3-(Diethylamino)propyl isothiocyanate - CAS 2626-52-0

Catalog:	BB019221
Product Name:	3-(Diethylamino)propyl isothiocyanate
CAS:	2626-52-0
Synonyms:	N,N-diethyl-3-isothiocyanatopropan-1-amine

Technical Data

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Computed Properties

IUPAC Name:	N,N-diethyl-3-isothiocyanatopropan-1-amine
Description:	3-(Diethylamino)propyl isothiocyanate (CAS# 2626-52-0) is a useful research chemical.
Molecular Weight:	172.29
Molecular Formula:	C8H16N2S
Canonical SMILES:	CCN(CC)CCCN=C=S
InChI:	InChI=1S/C8H16N2S/c1-3-10(4-2)7-5-6-9-8-11/h3-7H2,1-2H3
InChI Key:	QPBVKSLJBRCKIF-UHFFFAOYSA-N
Boiling Point:	243.9 °C at 760 mmHg
Density:	0.954 g/mL at 25 °C (lit.)
Appearance:	Colorless liquid
MDL:	MFCD00041133
LogP:	1.82110

Publication Number	Title	Priority Date
WO-2021194908-A1	Modified dipeptide cleavases, uses thereof and related kits	20200324
CN-111320750-A	Weak acid ionizable amphiphilic zwitterionic carrier, micelle drug delivery system, preparation method and application thereof	20200312
CN-113262218-A	Application of isothiocyanate compounds	20200214
CN-113181160-A	Application of isothiocyanate compounds	20200114
WO-2021018857-A1	3,6-diamino-pyridazin-3-yl derivatives, pharmaceutical compositions containing them and their uses as pro-apoptotic agents	20190729

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GHS Hazard Statement:	H302 (97.67%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	126
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.10341969
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	172.10341969
Rotatable Bond Count:	6
Topological Polar Surface Area:	47.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7