2-(2-aminoethyl)-6-(dimethyl-1,3-thiazol-5-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 114464
• Molecular Formular: C11H14N4OS
• Molecular Mass: 250.32006
• Monoisotopic Mass: 250.08883209
• SMILES: c1(c2nn(c(=O)cc2)CCN)c(nc(s1)C)C
• Canonical SMILES: NCCn1nc(ccc1=O)c1sc(nc1C)C
• InChI: InChI=1S/C11H14N4OS/c1-7-11(17-8(2)13-7)9-3-4-10(16)15(14-9)6-5-12/h3-4H,5-6,12H2,1-2H3
• InChIKey: RVMWCJHSYRKGER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-6-(dimethyl-1,3-thiazol-5-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(2-aminoethyl)-6-(dimethyl-1,3-thiazol-5-yl)pyridazin-3-one
• Synonyms: 2-(2-aminoethyl)-6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD21091648
• PubChem SID: 162100600
• PubChem CID: 52903512

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0586216
• LogD (pH = 7.4): -1.7103189
• Log P: -0.16775806
• Molar Refractivity: 67.5746 cm^3
• Polarizability: 25.19808 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.385

Product Information

• Purity: 95%