3-(2-aminoethoxy)-6-phenylpyridazine

• ChemBase ID: 114481
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1nc(ccc1c1ccccc1)OCCN
• Canonical SMILES: NCCOc1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C12H13N3O/c13-8-9-16-12-7-6-11(14-15-12)10-4-2-1-3-5-10/h1-7H,8-9,13H2
• InChIKey: KTVHLBLXUXKCAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethoxy)-6-phenylpyridazine
• IUPAC Traditional name: 3-(2-aminoethoxy)-6-phenylpyridazine
• Synonyms: {2-[(6-phenylpyridazin-3-yl)oxy]ethyl}amine

Database IDs

• MDL Number: MFCD21091655
• PubChem SID: 162099881
• PubChem CID: 52903526

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5126263
• LogD (pH = 7.4): -0.40546724
• Log P: 1.4486816
• Molar Refractivity: 63.2551 cm^3
• Polarizability: 25.416708 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.278

Product Information

• Purity: 95%