6-chloro-N-(pyridin-4-ylmethyl)pyridazin-3-amine

• ChemBase ID: 114535
• Molecular Formular: C10H9ClN4
• Molecular Mass: 220.65826
• Monoisotopic Mass: 220.05157399
• SMILES: n1nc(Cl)ccc1NCc1ccncc1
• Canonical SMILES: Clc1ccc(nn1)NCc1ccncc1
• InChI: InChI=1S/C10H9ClN4/c11-9-1-2-10(15-14-9)13-7-8-3-5-12-6-4-8/h1-6H,7H2,(H,13,15)
• InChIKey: LFTORCMYWYDDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(pyridin-4-ylmethyl)pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-(pyridin-4-ylmethyl)pyridazin-3-amine
• Synonyms: 6-chloro-N-(pyridin-4-ylmethyl)pyridazin-3-amine

Database IDs

• MDL Number: MFCD11122470
• PubChem SID: 162099539
• PubChem CID: 29553413

CALCULATED PROPERTIES

• Acid pKa: 17.314217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0640912
• LogD (pH = 7.4): 1.172437
• Log P: 1.1740617
• Molar Refractivity: 62.5935 cm^3
• Polarizability: 22.170422 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.517

Product Information

• Purity: 95+%