2-(2-aminoethyl)-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 114468
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: n1(nc(ccc1=O)C)CCN
• Canonical SMILES: Cc1ccc(=O)n(n1)CCN
• InChI: InChI=1S/C7H11N3O/c1-6-2-3-7(11)10(9-6)5-4-8/h2-3H,4-5,8H2,1H3
• InChIKey: COWPKEBMVDXJMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(2-aminoethyl)-6-methylpyridazin-3-one
• Synonyms: 2-(2-aminoethyl)-6-methylpyridazin-3(2H)-one

Database IDs

• CAS Number: 344259-15-0
• MDL Number: MFCD11891039
• PubChem SID: 162099561
• PubChem CID: 13103485

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7610657
• LogD (pH = 7.4): -2.4127727
• Log P: -0.87020534
• Molar Refractivity: 43.2839 cm^3
• Polarizability: 16.12433 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.504

Product Information

• Purity: 95%