4,5-Dichloro-2-(3-methylphenyl)pyridazin-3-one

HCID 779573

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Basic information

CAS: 41931-13-9
Standard SMILES: Cc1cccc(-n2ncc(Cl)c(Cl)c2=O)c1
InChIKey: SYUPLLHVMCLXEM-UHFFFAOYSA-N
Molecular formula: C11H8Cl2N2O
Average molar mass: 255.1 g/mol
Monoisotopic mass: 254.0013683

Names & identifiers

Preferred name: 4,5-Dichloro-2-(3-methylphenyl)pyridazin-3-one
IUPAC: 4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one
English name: 4,5-Dichloro-2-m-tolylpyridazin-3(2H)-one
Molecular formula: C11H8Cl2N2O
Molecular weight: 255.1

Names & synonyms

4,5-dichloro-2-(3-methylphenyl)pyridazin-3-oneRefChem:91187241931-13-9LCS-14,5-Dichloro-2-(m-tolyl)pyridazin-3(2H)-one4,5-dichloro-2-m-tolylpyridazin-3(2H)-oneMFCD008144484,5-dichloro-2-(3-methylphenyl)pyridazin-3(2H)-oneDTXSID303547054,5-dichloro-2-(3-methylphenyl)-3(2H)-pyridazinoneSR-01000206484-14,5-Dichloro-2-(3-methylphenyl) pyridazin-3(2H)-one

Show more names

LCS-1 (LCS1)SOD1 Inhibitor, LCS-1SOD1 Inhibitor, LCS-1 - CAS 41931-13-9 - Calbiochem3(2H)-Pyridazinone, 4,5-dichloro-2-(3-methylphenyl)-4,5-dichloro-2-(3-Methylphenyl)-2,3-dihydropyridazin-3-one4,5-Dichloro-2-m-tolylpyridazin-3(2H)-one ISO 9001：2015 REACH

LCS 1pyridazinone, 2-46FT-0712302Cambridge id 5352460MLS001001689CHEMBL607553cid_779573orb2664829

Database identifiers

CAS: 41931-13-9
PubChem CID: 779573
DTXSID: DTXSID30354705
ChEMBL: CHEMBL607553
EC Number: 106-177-1

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 32.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 365

Experimental & physicochemical properties

Solubility28.2 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 117 °C · 117 °C
Boiling point: 339.6 · 339.6±52.0 °C(Predicted)
Density: 1.39 · 1.39±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: 10 mg/mL · DMSO: soluble10mg/mL (clear solutikon, warmed)
pka: -3.29 · -3.29±0.60(Predicted)
form: White solid
color: white to beige
InChI: 1S/C11H8Cl2N2O/c1-7-3-2-4-8(5-7)15-11(16)10(13)9(12)6-14-15/h2-6H,1H3
InChIKey: SYUPLLHVMCLXEM-UHFFFAOYSA-N
SMILES: O=C1C(Cl)=C(Cl)C=NN1C2=CC=CC(C)=C2
UNSPSC Code: 12352200 · 12352200
NACRES: 77 · NA.77
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H319
Precautionary statements: 301 · P301+P310+P330-P305+P351+P338
Hazard Codes: T,Xi
Risk Statements: 25 · 25-36
Safety Statements: 26 · 26-45
RIDADR: 2811 · UN 2811 6.1 / PGIII
WGK Germany: 3 · 3
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Irrit. 2

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25-36
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T,Xi
safety_code: 26-45
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301-H319
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2
Precautionary statements: P301+P310+P330-P305+P351+P338

Chemistry & industry

Applications

UsesLCS 1 is an inhibitor of Superoxide Dismutase 1 (SOD1).

Suppliers37 total

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

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