6-chloro-N-(2-phenylethyl)pyridazin-3-amine

• ChemBase ID: 114536
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: n1nc(Cl)ccc1NCCc1ccccc1
• Canonical SMILES: Clc1ccc(nn1)NCCc1ccccc1
• InChI: InChI=1S/C12H12ClN3/c13-11-6-7-12(16-15-11)14-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,16)
• InChIKey: KXXMWXCJRYLWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(2-phenylethyl)pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-(2-phenylethyl)pyridazin-3-amine
• Synonyms: 6-chloro-N-(2-phenylethyl)pyridazin-3-amine; 6-chloro-N-phenethylpyridazin-3-amine

Database IDs

• MDL Number: MFCD11122839
• PubChem SID: 162099564
• PubChem CID: 25067282

CALCULATED PROPERTIES

• Acid pKa: 18.79408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6800926
• LogD (pH = 7.4): 2.6803916
• Log P: 2.6803954
• Molar Refractivity: 69.5054 cm^3
• Polarizability: 24.817974 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Partition Coefficient: 3.837
• Hydrophobicity(logP): 3.267

Product Information

• Purity: 95%; 95+%