6-chloro-N-(1-phenylethyl)pyridazin-3-amine

• ChemBase ID: 114543
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: n1nc(Cl)ccc1NC(c1ccccc1)C
• Canonical SMILES: Clc1ccc(nn1)NC(c1ccccc1)C
• InChI: InChI=1S/C12H12ClN3/c1-9(10-5-3-2-4-6-10)14-12-8-7-11(13)15-16-12/h2-9H,1H3,(H,14,16)
• InChIKey: YTFBVSPYKWRCPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(1-phenylethyl)pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-(1-phenylethyl)pyridazin-3-amine
• Synonyms: 6-chloro-N-(1-phenylethyl)pyridazin-3-amine

Database IDs

• MDL Number: MFCD11118868
• PubChem SID: 162100642
• PubChem CID: 43079717

CALCULATED PROPERTIES

• Acid pKa: 16.737333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8080556
• LogD (pH = 7.4): 2.808306
• Log P: 2.808309
• Molar Refractivity: 69.1692 cm^3
• Polarizability: 24.891285 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Partition Coefficient: 4.211
• Hydrophobicity(logP): 2.927

Product Information

• Purity: 95%; 95+%