1-chloro-4-(thiophen-2-yl)phthalazine

• ChemBase ID: 249599
• Molecular Formular: C12H7ClN2S
• Molecular Mass: 246.71538
• Monoisotopic Mass: 246.00184691
• SMILES: c1(nnc(c2c1cccc2)Cl)c1sccc1
• Canonical SMILES: Clc1nnc(c2c1cccc2)c1cccs1
• InChI: InChI=1S/C12H7ClN2S/c13-12-9-5-2-1-4-8(9)11(14-15-12)10-6-3-7-16-10/h1-7H
• InChIKey: RFNMBLLFIISECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(thiophen-2-yl)phthalazine
• IUPAC Traditional name: 1-chloro-4-(thiophen-2-yl)phthalazine
• Synonyms: 1-chloro-4-thien-2-ylphthalazine

Database IDs

• MDL Number: MFCD06200203
• PubChem SID: 164305509
• PubChem CID: 1051521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3997247
• LogD (pH = 7.4): 3.3997257
• Log P: 3.3997257
• Molar Refractivity: 67.7348 cm^3
• Polarizability: 27.644398 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 3.301

Product Information

• Purity: 95%