CAS 2166-31-6 3-Phenyl-6-pyridazone (HCID 75106)

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Basic information

CAS: 2166-31-6
Standard SMILES: O=c1ccc(-c2ccccc2)n[nH]1
InChIKey: IJUIPRDMWWBTTQ-UHFFFAOYSA-N
Molecular formula: C10H8N2O
Average molar mass: 172.18 g/mol
Monoisotopic mass: 172.06366288

Names & identifiers

Preferred name: 3-Phenyl-6-pyridazone
IUPAC: 3-phenyl-1H-pyridazin-6-one
English name: 6-Phenyl-3(2H)-pyridazinone
Molecular formula: C10H8N2O
Molecular weight: 172.18

Names & synonyms

6-Phenylpyridazin-3(2H)-one2166-31-66-Phenyl-3(2H)-pyridazinone6-Phenyl-2H-pyridazin-3-one3(2H)-Pyridazinone, 6-phenyl-3-Phenyl-6-pyridazone6-phenyl-3-pyridazinone4XCL934PMPNSC-13399DTXSID10176043NSC 13399RefChem:198392

Show more names

IFLAB-BB F0921-70143-Phenyl-6-pyridazinone6-Phenyl-3(2H)-pyridazinone>6-Phenyl-3(2H)-pyridazinone

DTXCID20985346-phenylpyridazin-3-ol3-phenyl-1H-pyridazin-6-one6-phenyl-2,3-dihydropyridazin-3-oneMFCD00114953NSC133993-Hydroxy-6-phenylpyridazineSCHEMBL482059

Database identifiers

CAS: 2166-31-6
PubChem CID: 75106
DTXSID: DTXSID10176043
ChEMBL: CHEMBL1536043
UNII: 4XCL934PMP
EC Number: 218-505-1
Nikkaji: J299.135G

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 41.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 262

Physicochemical properties

Melting point: 201 · 201-204 °C(lit.)
Density: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 11.05 · 11.05±0.40(Predicted)
color: White to Light yellow
λmax: 249 nm · 249nm(HCl aq.)(lit.)
InChI: InChI=1S/C10H8N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
InChIKey: IJUIPRDMWWBTTQ-UHFFFAOYSA-N
SMILES: C1(=O)NN=C(C2=CC=CC=C2)C=C1
FDA UNII: 4 XCL934PMP · 4XCL934PMP
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

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 42 reports by companies from 5 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

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2933998090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses6-Phenylpyridazin-3(2H)-one is a reagent in the preparation of cyclase activator Runcaciguat, a compound used in the treatment of kidney disease and non-proliferative diabetic retinopathy.

General Description6-Phenyl-3(2H)-pyridazinone is a pyridazinone derivative that can be prepared from 4,5- dihydro-6-phenyl-3(2H)-pyridazinone. It is reported to be a weak positive inotropic agent. 6-Phenyl-3(2H)-pyridazinone forms the core of compounds that show a potential antiplatelet activity.