1-chloro-4-(piperidin-1-yl)phthalazine

• ChemBase ID: 11257
• Molecular Formular: C13H14ClN3
• Molecular Mass: 247.72336
• Monoisotopic Mass: 247.08762514
• SMILES: c1(nnc(c2c1cccc2)Cl)N1CCCCC1
• Canonical SMILES: Clc1nnc(c2c1cccc2)N1CCCCC1
• InChI: InChI=1S/C13H14ClN3/c14-12-10-6-2-3-7-11(10)13(16-15-12)17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-9H2
• InChIKey: GZHRIJILPSVIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(piperidin-1-yl)phthalazine
• IUPAC Traditional name: 1-chloro-4-(piperidin-1-yl)phthalazine
• Synonyms: 1-Chloro-4-piperidin-1-yl-phthalazine

Database IDs

• MDL Number: MFCD00436664
• PubChem SID: 160974564
• PubChem CID: 768785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.141593
• LogD (pH = 7.4): 3.1423597
• Log P: 3.1423695
• Molar Refractivity: 72.9648 cm^3
• Polarizability: 27.611431 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false