3-Bromo-1H-pyrazolo[3,4-c]pyridine - CAS 76006-13-8

Name: 3-Bromo-1H-pyrazolo[3,4-c]pyridine
Brand: BOC Sciences
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Catalog:	BB035470
Product Name:	3-Bromo-1H-pyrazolo[3,4-c]pyridine
CAS:	76006-13-8
Synonyms:	3-bromo-2H-pyrazolo[3,4-c]pyridine

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Computed Properties

IUPAC Name:	3-bromo-2H-pyrazolo[3,4-c]pyridine
Description:	3-Bromo-1H-pyrazolo[3,4-c]pyridine (CAS# 76006-13-8) is a useful reactant for the synthesis of azaindazoles as Inhibitors of bacterial DNA Ligase.
Molecular Weight:	198.02
Molecular Formula:	C6H4BrN3
Canonical SMILES:	C1=CN=CC2=NNC(=C21)Br
InChI:	InChI=1S/C6H4BrN3/c7-6-4-1-2-8-3-5(4)9-10-6/h1-3H,(H,9,10)
InChI Key:	ANQCOJNSEVIFFL-UHFFFAOYSA-N
Boiling Point:	378.612 °C at 760 mmHg
Purity:	95 %
Density:	1.895 g/cm³
MDL:	MFCD08234919
LogP:	1.72040

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GHS Hazard Statement:	H301 (97.44%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P310, P321, P330, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
WO-2021032588-A1	Macrocyclic sulfonylamide derivatives useful as nlrp3 inhibitors	20190816
WO-2020132045-A1	Inhibitors of sarm1 in combination with neuroprotective agents	20181219
WO-2020081923-A1	Inhibitors of sarm1 in combination with nad+ or a nad+ precursor	20181019
JP-2018012645-A	New diazabicyclo derivatives	20141126
WO-2016084866-A1	Novel diazabicyclo derivative	20141126

Complexity:	130
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.95886
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	196.95886
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5