2-Isocyanato-pyridine - CAS 4737-19-3

Name: 2-Isocyanato-pyridine
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB060627
Product Name:	2-Isocyanato-pyridine
CAS:	4737-19-3
Synonyms:	Isocyanic Acid 2-Pyridyl Ester; 2-Isocyanatopyridine; 2-Pyridyl Isocyanate; Picolinic Isocyanate; Pyridin-2-yl Isocyanate

Technical Data

IUPAC Name:	2-isocyanatopyridine
Description:	2-Isocyanato-pyridine is an intermediate used to prepare benzothiazoles as analogs of BMS-243117 as potent and selective p56lck inhibitors. It is also used to synthesize ergolines as antagonists of chemokine receptor CXCR3.
Molecular Weight:	120.11
Molecular Formula:	C6H4N2O
Canonical SMILES:	C1=CC=NC(=C1)N=C=O
InChI:	InChI=1S/C6H4N2O/c9-5-8-6-3-1-2-4-7-6/h1-4H
InChI Key:	CUIGSPBMMQWNLR-UHFFFAOYSA-N
Melting Point:	220-224°C
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	Pale Purple to Light Grey Solid
Storage:	-20°C Freezer
References:	Das, J., et al. Bioorg. Med. Chem. Lett., 13, 2145 (2003); Thoma, G., et al. Bioorg. Med. Chem. Lett., 19, 6185 (2009).

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

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Complexity:	129
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	120.032362755
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	120.032362755
Rotatable Bond Count:	1
Topological Polar Surface Area:	42.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2