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1-Methyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

1-Methyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid - CAS 100047-66-3

Catalog:	BB000035
Product Name:	1-Methyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
CAS:	100047-66-3
Synonyms:	1-methyl-6-oxopyridazine-3-carboxylic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-methyl-6-oxopyridazine-3-carboxylic acid
Description:	1-Methyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid (CAS# 100047-66-3) is a useful research chemical.
Molecular Weight:	154.12
Molecular Formula:	C6H6N2O3
Canonical SMILES:	CN1C(=O)C=CC(=N1)C(=O)O
InChI:	InChI=1S/C6H6N2O3/c1-8-5(9)3-2-4(7-8)6(10)11/h2-3H,1H3,(H,10,11)
InChI Key:	VSWNRKPYWTWWBV-UHFFFAOYSA-N
Boiling Point:	316.5 °C at 760 mmHg
Purity:	95 %
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD03982044
LogP:	-0.52150

Publication Number	Title	Priority Date
WO-2021097240-A1	Compounds and uses thereof	20191113
WO-2020198026-A1	Compounds and uses thereof	20190322
US-2020276176-A1	Compounds for targeting mutant huntingtin protein and uses thereof	20190225
WO-2020154571-A1	Compounds and uses thereof	20190124
US-2021139471-A1	Compounds and uses thereof	20190124

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	267
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	154.03784206
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	154.03784206
Rotatable Bond Count:	1
Topological Polar Surface Area:	70 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.6