5-amino-4-bromo-2-phenyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 156173
• Molecular Formular: C10H8BrN3O
• Molecular Mass: 266.09402
• Monoisotopic Mass: 264.98507389
• SMILES: c1ccc(cc1)n1c(=O)c(c(cn1)N)Br
• Canonical SMILES: Nc1cnn(c(=O)c1Br)c1ccccc1
• InChI: InChI=1S/C10H8BrN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
• InChIKey: ODNZLRLWXRXPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-bromo-2-phenyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: brompyrazone
• Synonyms: 5-Amino-4-bromo-2-phenyl-(2H)-pyridazin-3-one; Bromopyrazone; 5-氨基-4-溴-2-苯基-(2H)-哒嗪-3-酮; 溴杀草敏

Database IDs

• CAS Number: 3042-84-0
• EC Number: 221-248-8
• MDL Number: MFCD00055401
• Beilstein Number: 612440
• PubChem SID: 24868827; 162250311
• PubChem CID: 76441

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2701501
• LogD (pH = 7.4): 1.2701502
• Log P: 1.2701502
• Molar Refractivity: 61.8694 cm^3
• Polarizability: 22.566338 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H8BrN3O

DETAILS

Sigma Aldrich - 45358

Legal Information
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