6-chloro-N-(furan-2-ylmethyl)pyridazin-3-amine

• ChemBase ID: 118705
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: n1nc(Cl)ccc1NCc1occc1
• Canonical SMILES: Clc1ccc(nn1)NCc1ccco1
• InChI: InChI=1S/C9H8ClN3O/c10-8-3-4-9(13-12-8)11-6-7-2-1-5-14-7/h1-5H,6H2,(H,11,13)
• InChIKey: NTZYTEKCZDNYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(furan-2-ylmethyl)pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-(furan-2-ylmethyl)pyridazin-3-amine
• Synonyms: 6-chloro-N-(2-furylmethyl)pyridazin-3-amine

Database IDs

• MDL Number: MFCD08363098
• PubChem SID: 162098676
• PubChem CID: 19164210

CALCULATED PROPERTIES

• Acid pKa: 16.061712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4517224
• LogD (pH = 7.4): 1.4519775
• Log P: 1.4519807
• Molar Refractivity: 57.1413 cm^3
• Polarizability: 19.97758 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.114

Product Information

• Purity: 95+%