6-chloro-N-[(3-methoxyphenyl)methyl]pyridazin-3-amine

• ChemBase ID: 114542
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: n1nc(Cl)ccc1NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNc1ccc(nn1)Cl
• InChI: InChI=1S/C12H12ClN3O/c1-17-10-4-2-3-9(7-10)8-14-12-6-5-11(13)15-16-12/h2-7H,8H2,1H3,(H,14,16)
• InChIKey: MSGHGRCTYKVJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[(3-methoxyphenyl)methyl]pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-[(3-methoxyphenyl)methyl]pyridazin-3-amine
• Synonyms: 6-chloro-N-(3-methoxybenzyl)pyridazin-3-amine

Database IDs

• MDL Number: MFCD13239115
• PubChem SID: 162100218
• PubChem CID: 51891502

CALCULATED PROPERTIES

• Acid pKa: 17.315111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.233791
• LogD (pH = 7.4): 2.2340593
• Log P: 2.234063
• Molar Refractivity: 71.2136 cm^3
• Polarizability: 25.581884 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.742

Product Information

• Purity: 95+%