6-methylpyridazin-3(2H)-one

HCID 83346

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Basic information

CAS: 13327-27-0
Standard SMILES: Cc1ccc(=O)[nH]n1
InChIKey: QZWIXLPWMGHDDD-UHFFFAOYSA-N
Molecular formula: C5H6N2O
Average molar mass: 110.11 g/mol
Monoisotopic mass: 110.04801281

Overview

6-Methylpyridazin-3(2H)-one is a member of pyridazines.

Names & identifiers

Preferred name: 6-methylpyridazin-3(2H)-one
IUPAC: 3-methyl-1H-pyridazin-6-one
English name: 6-Methylpyridazin-3(2H)-one
Molecular formula: C5H6N2O
Molecular weight: 110.11

Names & synonyms

13327-27-06-Methylpyridazin-3(2H)-one6-Methyl-3(2H)-pyridazinone3-methyl-1H-pyridazin-6-oneEINECS 236-367-0NSC 17180DTXSID60158036NSC 10841RefChem:544026DTXCID6080527236-367-0811-668-5

Show more names

6Me3OxoPyridazSPECS AC-907/250053706-Methyl-3-pyridazone3-pyridazinol, 6-methyl-6-METHYLPYRIDAZIN-3[2H]-ONE

6-methylpyridazin-3-ol6-Methyl-2H-pyridazin-3-one6-Methyl-3-pyridazinone3(2H)-Pyridazinone, 6-methyl-6-methyl-2,3-dihydropyridazin-3-one3-Hydroxy-6-methylpyridazineMFCD000397206-METHYLPYRIDAZIN-3-ONE

Database identifiers

CAS: 13327-27-0
PubChem CID: 83346
DTXSID: DTXSID60158036
ChEBI: CHEBI:195175
EC Number: 236-367-0
Nikkaji: J110.393H

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 41.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 169

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 143 · 143-145°C
Density: 1.22 · 1.22±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 11.51 · 11.51±0.40(Predicted)
form: powder to crystal
color: Light yellow to Amber to Dark green
BRN: 109928 · 109928
InChI: InChI=1S/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8)
InChIKey: QZWIXLPWMGHDDD-UHFFFAOYSA-N
SMILES: C1(=O)NN=C(C)C=C1
CAS DataBase Reference: 13327 · 13327-27-0(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 22 · 22-24/25-37-26
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: WGK 3
hs_code: 29339900
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-24/25-37-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses6-Methylpyridazin-3(2H)-one is a lignin-based dye used on wool. It is also used as a reactant for the synthesis of C-(1-aryl-cyclohexyl)-methylamine derivatives as selective, orally available inhibitors of dipeptidyl peptidase IV, imidazopyridazinone derivatives as PDE7 inhibitors and pyridazinone derivatives with an arylpiperazinylalkyl chain as a potentent, orally active, antinociceptive agent.