N-(2-aminoethyl)-6-phenylpyridazin-3-amine

• ChemBase ID: 267537
• Molecular Formular: C12H14N4
• Molecular Mass: 214.26636
• Monoisotopic Mass: 214.12184647
• SMILES: n1nc(NCCN)ccc1c1ccccc1
• Canonical SMILES: NCCNc1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C12H14N4/c13-8-9-14-12-7-6-11(15-16-12)10-4-2-1-3-5-10/h1-7H,8-9,13H2,(H,14,16)
• InChIKey: MYIVBNAPMDWPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-6-phenylpyridazin-3-amine
• IUPAC Traditional name: N-(2-aminoethyl)-6-phenylpyridazin-3-amine
• Synonyms: N-(2-aminoethyl)-6-phenylpyridazin-3-amine

Database IDs

• MDL Number: MFCD22369993
• PubChem SID: 164323447
• PubChem CID: 6410657

CALCULATED PROPERTIES

• Acid pKa: 18.677412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9198397
• LogD (pH = 7.4): -1.0768745
• Log P: 1.079131
• Molar Refractivity: 66.9857 cm^3
• Polarizability: 25.891926 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.783

Product Information

• Purity: 95%