6-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridazin-3-amine

• ChemBase ID: 118703
• Molecular Formular: C14H16ClN3O2
• Molecular Mass: 293.74874
• Monoisotopic Mass: 293.09310445
• SMILES: n1nc(Cl)ccc1NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNc2ccc(nn2)Cl)ccc1OC
• InChI: InChI=1S/C14H16ClN3O2/c1-19-11-4-3-10(9-12(11)20-2)7-8-16-14-6-5-13(15)17-18-14/h3-6,9H,7-8H2,1-2H3,(H,16,18)
• InChIKey: XNURJMHWYTXAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridazin-3-amine
• Synonyms: 6-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridazin-3-amine

Database IDs

• MDL Number: MFCD08363083
• PubChem SID: 162102958
• PubChem CID: 15121389

CALCULATED PROPERTIES

• Acid pKa: 18.793978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.36475
• LogD (pH = 7.4): 2.365049
• Log P: 2.3650527
• Molar Refractivity: 82.4318 cm^3
• Polarizability: 29.882948 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.53574

Product Information

• Purity: 95+%