N-benzyl-6-chloropyridazin-3-amine

• ChemBase ID: 118702
• Molecular Formular: C11H10ClN3
• Molecular Mass: 219.6702
• Monoisotopic Mass: 219.05632502
• SMILES: n1nc(Cl)ccc1NCc1ccccc1
• Canonical SMILES: Clc1ccc(nn1)NCc1ccccc1
• InChI: InChI=1S/C11H10ClN3/c12-10-6-7-11(15-14-10)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,15)
• InChIKey: HNJMQBUIQSWTSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-chloropyridazin-3-amine
• IUPAC Traditional name: N-benzyl-6-chloropyridazin-3-amine
• Synonyms: N-benzyl-6-chloropyridazin-3-amine

Database IDs

• CAS Number: 1496-85-1
• MDL Number: MFCD00968535
• PubChem SID: 162102544
• PubChem CID: 6412440

CALCULATED PROPERTIES

• Acid pKa: 17.320583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3914623
• LogD (pH = 7.4): 2.3917305
• Log P: 2.3917341
• Molar Refractivity: 64.7504 cm^3
• Polarizability: 23.05181 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.749

Product Information

• Purity: 95+%