1-chloro-6-methoxyphthalazine

• ChemBase ID: 804788
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1(ccc2c(nncc2c1)Cl)OC
• Canonical SMILES: COc1ccc2c(c1)cnnc2Cl
• InChI: InChI=1S/C9H7ClN2O/c1-13-7-2-3-8-6(4-7)5-11-12-9(8)10/h2-5H,1H3
• InChIKey: XXFKOPXFBGNEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-6-methoxyphthalazine
• IUPAC Traditional name: 1-chloro-6-methoxyphthalazine
• Synonyms: 1-CHLORO-6-METHOXY-PHTHALAZINE

Database IDs

• CAS Number: 256443-70-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4317802
• LogD (pH = 7.4): 1.4318302
• Log P: 1.4318308
• Molar Refractivity: 52.5439 cm^3
• Polarizability: 20.517572 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%