6-Bromo-4-chloronicotinic Acid - CAS 1060808-92-5

Catalog:	BB001789
Product Name:	6-Bromo-4-chloronicotinic Acid
CAS:	1060808-92-5
Synonyms:	6-bromo-4-chloro-3-pyridinecarboxylic acid; 6-bromo-4-chloropyridine-3-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	6-bromo-4-chloropyridine-3-carboxylic acid
Description:	6-Bromo-4-chloronicotinic Acid (CAS# 1060808-92-5) is a useful research chemical.
Molecular Weight:	236.45
Molecular Formula:	C6H3BrClNO2
Canonical SMILES:	C1=C(C(=CN=C1Br)C(=O)O)Cl
InChI:	InChI=1S/C6H3BrClNO2/c7-5-1-4(8)3(2-9-5)6(10)11/h1-2H,(H,10,11)
InChI Key:	XWVFYJPQFMTKCQ-UHFFFAOYSA-N
Storage:	Inert atmosphere, Room Temperature
LogP:	2.19570

Publication Number	Title	Priority Date
WO-2020243459-A1	Thiadiazolyl derivatives as dna polymerase theta inhibitors	20190531
US-2020071333-A1	PYRROLO[1,2-b]PYRIDAZINE DERIVATIVES	20180813
WO-2020036979-A1	Pyrrolo[1,2-b]pyridazine derivatives as irak4 inhibitors	20180813
TW-202021966-A	Pyrrolo[1,2-b]pyridazine derivatives	20180813
AU-2019321424-A1	Pyrrolo(1,2-b)pyridazine derivatives as IRAK4 inhibitors	20180813

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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:	167
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	234.90357
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	234.90357
Rotatable Bond Count:	1
Topological Polar Surface Area:	50.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2