N-[4-chloro(2H4)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine

• ChemBase ID: 179474
• Molecular Formular: C20H15ClN4
• Molecular Mass: 346.8129
• Monoisotopic Mass: 346.09852418
• SMILES: c1ccc2c(c1)c(nnc2Cc1ccncc1)Nc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Nc1nnc(c2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
• InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro(^2H₄)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine
• IUPAC Traditional name: N-[4-chloro(^2H₄)phenyl]-4-(pyridin-4-ylmethyl)phthalazin-1-amine
• Synonyms: N-(4-Chlorophenyl-d4)-4-(4-pyridinylmethyl)-1-phthalazinamine Dihydrochloride; CGP-79787-d4; Vatalanib-d4 Dihydrochloride

Database IDs

• PubChem SID: 164235384
• PubChem CID: 49849406

CALCULATED PROPERTIES

• Acid pKa: 15.168063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.056382
• LogD (pH = 7.4): 4.1503754
• Log P: 4.151746
• Molar Refractivity: 100.9756 cm^3
• Polarizability: 39.11809 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Pink Solid
• Melting Point: 242-245°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - V099502

Labelled Vatalanib. Vascular endothelial growth factor (VEGF) receptor tyrosine kinase inhibitor. Antineoplastic.

REFERENCES

• Wood, J.M., et al.: Cancer Res., 60, 2178 (2000)
• Morgan, B., et al.: J. Clin. Oncol., 21, 3955 (2000)