N-(2H-1,3-benzodioxol-5-ylmethyl)-6-chloropyridazin-3-amine

• ChemBase ID: 114529
• Molecular Formular: C12H10ClN3O2
• Molecular Mass: 263.6797
• Monoisotopic Mass: 263.04615426
• SMILES: n1nc(Cl)ccc1NCc1cc2c(OCO2)cc1
• Canonical SMILES: Clc1ccc(nn1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H10ClN3O2/c13-11-3-4-12(16-15-11)14-6-8-1-2-9-10(5-8)18-7-17-9/h1-5H,6-7H2,(H,14,16)
• InChIKey: XQYZUTAMBGXARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-chloropyridazin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-chloropyridazin-3-amine
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-6-chloropyridazin-3-amine; N-(benzo[d][1,3]dioxol-5-ylmethyl)-6-chloropyridazin-3-amine

Database IDs

• MDL Number: MFCD05709417
• PubChem SID: 162099461
• PubChem CID: 3227144

CALCULATED PROPERTIES

• Acid pKa: 17.314928
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.014696
• LogD (pH = 7.4): 2.014964
• Log P: 2.0149674
• Molar Refractivity: 70.5173 cm^3
• Polarizability: 25.571558 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.454

Product Information

• Purity: 95+%