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Methyl 5-Bromo-3-nitrothiophene-2-carboxylate

Methyl 5-Bromo-3-nitrothiophene-2-carboxylate - CAS 99839-45-9

Catalog:	BB042348
Product Name:	Methyl 5-Bromo-3-nitrothiophene-2-carboxylate
CAS:	99839-45-9
Synonyms:	5-bromo-3-nitro-2-thiophenecarboxylic acid methyl ester; methyl 5-bromo-3-nitrothiophene-2-carboxylate

Technical Data

Patents

Computed Properties

IUPAC Name:	methyl 5-bromo-3-nitrothiophene-2-carboxylate
Description:	Methyl 5-Bromo-3-nitrothiophene-2-carboxylate (CAS# 99839-45-9 ) is a useful research chemical.
Molecular Weight:	266.07
Molecular Formula:	C6H4BrNO4S
Canonical SMILES:	COC(=O)C1=C(C=C(S1)Br)[N+](=O)[O-]
InChI:	InChI=1S/C6H4BrNO4S/c1-12-6(9)5-3(8(10)11)2-4(7)13-5/h2H,1H3
InChI Key:	NICPTWQVTNENRZ-UHFFFAOYSA-N
LogP:	2.72860

Publication Number	Title	Priority Date
AU-2017221707-A1	Novel 2,3,5-substituted thiophene compound as protein kinase inhibitor	20160216
AU-2017221707-B2	Novel 2,3,5-substituted thiophene compound as protein kinase inhibitor	20160216
CA-3014740-A1	2,3,5-substituted thiophene compound as protein kinase inhibitor	20160216
EP-3418275-A1	Novel 2,3,5-substituted thiophene compound as protein kinase inhibitor	20160216
JP-2019504900-A	Novel 2,3,5-substituted thiophene compounds that are protein kinase inhibitors	20160216

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Complexity:	231
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	264.90444
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	264.90444
Rotatable Bond Count:	2
Topological Polar Surface Area:	100
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6