4-(thiophen-2-yl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 251073
• Molecular Formular: C12H8N2OS
• Molecular Mass: 228.26972
• Monoisotopic Mass: 228.03573389
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)c1sccc1
• Canonical SMILES: O=c1[nH]nc(c2c1cccc2)c1cccs1
• InChI: InChI=1S/C12H8N2OS/c15-12-9-5-2-1-4-8(9)11(13-14-12)10-6-3-7-16-10/h1-7H,(H,14,15)
• InChIKey: WFVUDUWXXLCTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(thiophen-2-yl)-2H-phthalazin-1-one
• Synonyms: 4-(thiophen-2-yl)-1,2-dihydrophthalazin-1-one

Database IDs

• MDL Number: MFCD01847388
• PubChem SID: 164306983
• PubChem CID: 686557

CALCULATED PROPERTIES

• Acid pKa: 10.965952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6496196
• LogD (pH = 7.4): 2.6495166
• Log P: 2.649621
• Molar Refractivity: 63.0589 cm^3
• Polarizability: 23.23694 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15 - 17°C
• Hydrophobicity(logP): 2.712

Product Information

• Purity: 95%