2-Bromo-5-chloronicotinic Acid - CAS 65550-79-0

Catalog:	BB032770
Product Name:	2-Bromo-5-chloronicotinic Acid
CAS:	65550-79-0
Synonyms:	2-bromo-5-chloro-3-pyridinecarboxylic acid; 2-bromo-5-chloropyridine-3-carboxylic acid

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Computed Properties

IUPAC Name:	2-bromo-5-chloropyridine-3-carboxylic acid
Description:	2-Bromo-5-chloronicotinic Acid (CAS# 65550-79-0) is a useful research chemical.
Molecular Weight:	236.45
Molecular Formula:	C6H3BrClNO2
Canonical SMILES:	C1=C(C(=NC=C1Cl)Br)C(=O)O
InChI:	InChI=1S/C6H3BrClNO2/c7-5-4(6(10)11)1-3(8)2-9-5/h1-2H,(H,10,11)
InChI Key:	KVUYLDGVNHUHCA-UHFFFAOYSA-N
MDL:	MFCD09743884
LogP:	2.19570

Publication Number	Title	Priority Date
WO-2019025275-A1	NOVEL N - [(PYRIMIDINYLAMINO) PROPANYL] -, N - [(PYRIDYLAMINO) PROPANYL] - AND N - [(PYRAZINYLAMINO) PROPANYL] ARYLCARBOXAMIDES	20170731
EP-3661928-B1	N-[(pyrimidinylamino)propanyl]-, n-[(pyridylamino)propanyl]- and n-[(pyrazinylamino)propanyl]arylcarboxamides	20170731

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P310, P321, P330, P405, and P501
Signal Word:	Danger

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