4-(pyridin-4-ylmethyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 54985
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: c1(=O)[nH]nc(c2ccccc12)Cc1ccncc1
• Canonical SMILES: O=c1[nH]nc(c2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C14H11N3O/c18-14-12-4-2-1-3-11(12)13(16-17-14)9-10-5-7-15-8-6-10/h1-8H,9H2,(H,17,18)
• InChIKey: NIQMWTLRDNQDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-ylmethyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(pyridin-4-ylmethyl)-2H-phthalazin-1-one
• Synonyms: 4-(4-pyridylmethyl)-1(2H)-phthalazinone; 4-[(Pyridin-4-yl)methyl]-2H-phthalazin-1-one; 4-(Pyridin-4-ylmethyl)phthalazin-1(2H)-one; 4-(4-Pyridylmethyl)-1(2H)-phthalazinone; 4-(4-Pyridylmethyl)-1(2H)-phthalazinone; 4-(pyridin-4-ylmethyl)-1,2-dihydrophthalazin-1-one; 4-(4-吡啶甲基)-1(2H)-苯并哒嗪酮

Database IDs

• CAS Number: 107558-48-5
• MDL Number: MFCD00443664
• PubChem SID: 162059748
• PubChem CID: 789954

CALCULATED PROPERTIES

• Acid pKa: 11.062527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3374914
• LogD (pH = 7.4): 1.4499182
• Log P: 1.4517015
• Molar Refractivity: 68.5613 cm^3
• Polarizability: 25.51859 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-217°C
• Partition Coefficient: 2.116
• Hydrophobicity(logP): 0.725

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 96%; 98%; 99%

DETAILS

Toronto Research Chemicals - P991600

Intermediate in the preparation of Vatalanib.

REFERENCES

• Bold, G., et al.: J. Med. Chem., 43, 3200 (2000)