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

• ChemBase ID: 114475
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1n(c(=O)ccc1c1ccc(cc1)OC)CCN
• Canonical SMILES: NCCn1nc(ccc1=O)c1ccc(cc1)OC
• InChI: InChI=1S/C13H15N3O2/c1-18-11-4-2-10(3-5-11)12-6-7-13(17)16(15-12)9-8-14/h2-7H,8-9,14H2,1H3
• InChIKey: HYMQPGBPSXSDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06809669
• PubChem SID: 162100611
• PubChem CID: 4913067

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.261955
• LogD (pH = 7.4): -0.9136573
• Log P: 0.62890357
• Molar Refractivity: 70.0131 cm^3
• Polarizability: 26.373682 Å^3
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.114

Product Information

• Purity: 95%