1-chloro-4-ethoxyphthalazine

• ChemBase ID: 284956
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1nc(c2c(c1Cl)cccc2)OCC
• Canonical SMILES: CCOc1nnc(c2c1cccc2)Cl
• InChI: InChI=1S/C10H9ClN2O/c1-2-14-10-8-6-4-3-5-7(8)9(11)12-13-10/h3-6H,2H2,1H3
• InChIKey: KQLFVZGMRLYYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-ethoxyphthalazine
• IUPAC Traditional name: 1-chloro-4-ethoxyphthalazine
• Synonyms: 1-chloro-4-ethoxyphthalazine

Database IDs

• MDL Number: MFCD10698632
• PubChem SID: 180670487
• PubChem CID: 21217660

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.383096
• LogD (pH = 7.4): 2.3830962
• Log P: 2.3830962
• Molar Refractivity: 57.606 cm^3
• Polarizability: 22.362623 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.501

Product Information

• Purity: 95%