methyl 2-[(4-benzylphthalazin-1-yl)sulfanyl]acetate

• ChemBase ID: 41273
• Molecular Formular: C18H16N2O2S
• Molecular Mass: 324.39684
• Monoisotopic Mass: 324.09324876
• SMILES: n1nc(c2c(c1Cc1ccccc1)cccc2)SCC(=O)OC
• Canonical SMILES: COC(=O)CSc1nnc(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C18H16N2O2S/c1-22-17(21)12-23-18-15-10-6-5-9-14(15)16(19-20-18)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
• InChIKey: AFQMMBOQZXDBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-benzylphthalazin-1-yl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(4-benzylphthalazin-1-yl)sulfanyl]acetate
• Synonyms: methyl 2-[(4-benzyl-1-phthalazinyl)sulfanyl]acetate; Methyl 2-[(4-benzyl-1-phthalazinyl)sulfanyl]-acetate

Database IDs

• MDL Number: MFCD00139962
• PubChem SID: 162046036
• PubChem CID: 6409737

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2661161
• LogD (pH = 7.4): 3.2662072
• Log P: 3.2662084
• Molar Refractivity: 93.6017 cm^3
• Polarizability: 36.782635 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%