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Methyl Benzo[c][1,2,5]thiadiazole-5-carboxylate

Methyl Benzo[c][1,2,5]thiadiazole-5-carboxylate - CAS 175204-21-4

Catalog:	BB013092
Product Name:	Methyl Benzo[c][1,2,5]thiadiazole-5-carboxylate
CAS:	175204-21-4
Synonyms:	2,1,3-benzothiadiazole-5-carboxylic acid methyl ester; methyl 2,1,3-benzothiadiazole-5-carboxylate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 2,1,3-benzothiadiazole-5-carboxylate
Description:	Methyl Benzo[c][1,2,5]thiadiazole-5-carboxylate (CAS# 175204-21-4 ) is a useful research chemical.
Molecular Weight:	194.21
Molecular Formula:	C8H6N2O2S
Canonical SMILES:	COC(=O)C1=CC2=NSN=C2C=C1
InChI:	InChI=1S/C8H6N2O2S/c1-12-8(11)5-2-3-6-7(4-5)10-13-9-6/h2-4H,1H3
InChI Key:	LRMFSMKHXKDUDG-UHFFFAOYSA-N
Boiling Point:	292.1 °C at 760 mmHg
Density:	1.413 g/cm³
MDL:	MFCD00173948
LogP:	1.47790

Publication Number	Title	Priority Date
EP-1782811-A1	Novel antimalaria agent containing heterocyclic compound	20040809
JP-WO2006016548-A1	Novel antimalarial agents containing heterocyclic compounds	20040809
US-2009227799-A1	Novel Antimalarial Agent Containing Heterocyclic Compound	20040809
WO-2006016548-A1	Novel antimalaria agent containing heterocyclic compound	20040809
EP-1669348-A1	Novel antifungal agent comprising heterocyclic compound	20030930

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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]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	212
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.01499861
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	194.01499861
Rotatable Bond Count:	2
Topological Polar Surface Area:	80.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6