2-(2-aminoethyl)-6-(4-fluorophenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 114476
• Molecular Formular: C12H12FN3O
• Molecular Mass: 233.2415832
• Monoisotopic Mass: 233.09644024
• SMILES: n1n(c(=O)ccc1c1ccc(cc1)F)CCN
• Canonical SMILES: NCCn1nc(ccc1=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H12FN3O/c13-10-3-1-9(2-4-10)11-5-6-12(17)16(15-11)8-7-14/h1-6H,7-8,14H2
• InChIKey: ZOGFQIAPIPKSIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-6-(4-fluorophenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(2-aminoethyl)-6-(4-fluorophenyl)pyridazin-3-one
• Synonyms: 2-(2-aminoethyl)-6-(4-fluorophenyl)pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD11891048
• PubChem SID: 162099640
• PubChem CID: 51663605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9615817
• LogD (pH = 7.4): -0.6132841
• Log P: 0.92927676
• Molar Refractivity: 63.7663 cm^3
• Polarizability: 23.532312 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.311

Product Information

• Purity: 95%