tert-Butyl 2-Chloroisonicotinate - CAS 295349-62-1

Catalog:	BB020230
Product Name:	tert-Butyl 2-Chloroisonicotinate
CAS:	295349-62-1
Synonyms:	2-chloro-4-pyridinecarboxylic acid tert-butyl ester; tert-butyl 2-chloropyridine-4-carboxylate

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Computed Properties

IUPAC Name:	tert-butyl 2-chloropyridine-4-carboxylate
Description:	tert-Butyl 2-Chloroisonicotinate (CAS# 295349-62-1) is a useful research chemical.
Molecular Weight:	213.66
Molecular Formula:	C10H12ClNO2
Canonical SMILES:	CC(C)(C)OC(=O)C1=CC(=NC=C1)Cl
InChI:	InChI=1S/C10H12ClNO2/c1-10(2,3)14-9(13)7-4-5-12-8(11)6-7/h4-6H,1-3H3
InChI Key:	FPUSSPQEUANTGI-UHFFFAOYSA-N
Boiling Point:	287.4 °C at 760 mmHg
Density:	1.173 g/cm³
MDL:	MFCD03411667
LogP:	2.69030

Publication Number	Title	Priority Date
US-10703748-B2	Diazanaphthalen-3-yl carboxamides and preparation and use thereof	20171031
US-2019127370-A1	Diazanaphthalen-3-yl carboxamides and preparation and use thereof	20171031
EP-3484879-A1	Hydroxyquinolinone compounds having muscarinic receptor antagonist and beta2 adrenergic receptor agonist activity	20160713
US-10196386-B2	Compounds having muscarinic receptor antagonist and beta2 adrenergic receptor agonist activity	20160713
US-2018016267-A1	Compounds having muscarinic receptor antagonist and beta2 adrenergic receptor agonist activity	20160713

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	213
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	213.0556563
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	213.0556563
Rotatable Bond Count:	3
Topological Polar Surface Area:	39.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4