5-[(2-aminoethyl)amino]-4-chloro-2,3-dihydropyridazin-3-one

• ChemBase ID: 263775
• Molecular Formular: C6H9ClN4O
• Molecular Mass: 188.61486
• Monoisotopic Mass: 188.04648861
• SMILES: c1(c(=O)[nH]ncc1NCCN)Cl
• Canonical SMILES: NCCNc1cn[nH]c(=O)c1Cl
• InChI: InChI=1S/C6H9ClN4O/c7-5-4(9-2-1-8)3-10-11-6(5)12/h3H,1-2,8H2,(H2,9,11,12)
• InChIKey: RMPJJDKJQOCKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-aminoethyl)amino]-4-chloro-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[(2-aminoethyl)amino]-4-chloro-2H-pyridazin-3-one
• Synonyms: 5-[(2-aminoethyl)amino]-4-chloro-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD09041602
• PubChem SID: 164319685
• PubChem CID: 16768102

CALCULATED PROPERTIES

• Acid pKa: 8.820055
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.0775323
• LogD (pH = 7.4): -2.872392
• Log P: -1.7281474
• Molar Refractivity: 47.1015 cm^3
• Polarizability: 17.358961 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): -1.192

Product Information

• Purity: 95%