5-azido-4-chloro-2,3-dihydropyridazin-3-one

• ChemBase ID: 160989
• Molecular Formular: C4H2ClN5O
• Molecular Mass: 171.54458
• Monoisotopic Mass: 170.99478739
• SMILES: n1cc(c(c(=O)[nH]1)Cl)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1cn[nH]c(=O)c1Cl
• InChI: InChI=1S/C4H2ClN5O/c5-3-2(8-10-6)1-7-9-4(3)11/h1H,(H,9,11)
• InChIKey: NSPQISUNCJYZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-azido-4-chloro-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-azido-4-chloro-2H-pyridazin-3-one
• Synonyms: NSC 82811; 5-Azido-4-chloro-3(2H)-pyridazinone

Database IDs

• CAS Number: 40175-80-2
• PubChem SID: 162255124
• PubChem CID: 4203856

CALCULATED PROPERTIES

• Acid pKa: 9.015016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.036870725
• LogD (pH = 7.4): 0.027775932
• Log P: 0.1510339
• Molar Refractivity: 39.0121 cm^3
• Polarizability: 13.458489 Å^3
• Polar Surface Area: 70.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol
• Apperance: Off-White Solid
• Melting Point: 165-166°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer