1-(phthalazin-1-yl)piperidin-4-ol

• ChemBase ID: 285217
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: c1(N2CCC(CC2)O)c2c(cnn1)cccc2
• Canonical SMILES: OC1CCN(CC1)c1nncc2c1cccc2
• InChI: InChI=1S/C13H15N3O/c17-11-5-7-16(8-6-11)13-12-4-2-1-3-10(12)9-14-15-13/h1-4,9,11,17H,5-8H2
• InChIKey: SEKCQZGDWNJUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phthalazin-1-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(phthalazin-1-yl)piperidin-4-ol
• Synonyms: 1-(phthalazin-1-yl)piperidin-4-ol

Database IDs

• MDL Number: MFCD13196937
• PubChem SID: 180670748
• PubChem CID: 56685910

CALCULATED PROPERTIES

• Acid pKa: 15.177712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7419548
• LogD (pH = 7.4): 0.78526014
• Log P: 0.78584117
• Molar Refractivity: 68.681 cm^3
• Polarizability: 26.295258 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.166

Product Information

• Purity: 95%