Methyl 5-Bromo-3-pyrrolecarboxylate - CAS 16420-39-6

Catalog:	BB012082
Product Name:	Methyl 5-Bromo-3-pyrrolecarboxylate
CAS:	16420-39-6
Synonyms:	5-bromo-1H-pyrrole-3-carboxylic acid methyl ester; methyl 5-bromo-1H-pyrrole-3-carboxylate

Technical Data

Patents

Computed Properties

IUPAC Name:	methyl 5-bromo-1H-pyrrole-3-carboxylate
Description:	Methyl 5-Bromo-3-pyrrolecarboxylate (CAS# 16420-39-6) is a useful research chemical.
Molecular Weight:	204.02
Molecular Formula:	C6H6BrNO2
Canonical SMILES:	COC(=O)C1=CNC(=C1)Br
InChI:	InChI=1S/C6H6BrNO2/c1-10-6(9)4-2-5(7)8-3-4/h2-3,8H,1H3
InChI Key:	XFBMRYPQVXPYQB-UHFFFAOYSA-N
Boiling Point:	341.192 °C at 760 mmHg
Density:	1.675 g/cm³
LogP:	1.56380

Publication Number	Title	Priority Date
KR-102274077-B1	Pyrrolidine derivatives as inhibitor of fibroblast activation protein (fap) and pharmaceutical composition including the same	20190329
KR-20200115934-A	Pyrrolidine derivatives as inhibitor of fibroblast activation protein (fap) and pharmaceutical composition including the same	20190329
WO-2020010155-A1	Compounds and compositions for treating conditions associated with sting activity	20180703
CN-112823151-A	Compounds and compositions for treating diseases associated with STING activity	20180703
EP-3818044-A1	Compounds and compositions for treating conditions associated with sting activity	20180703

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Complexity:	140
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	202.95819
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	202.95819
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6