1-chloro-4-(pyridin-4-ylmethyl)phthalazine

• ChemBase ID: 164583
• Molecular Formular: C14H10ClN3
• Molecular Mass: 255.7023
• Monoisotopic Mass: 255.05632502
• SMILES: c1ccc2c(c1)c(nnc2Cc1ccncc1)Cl
• Canonical SMILES: Clc1nnc(c2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C14H10ClN3/c15-14-12-4-2-1-3-11(12)13(17-18-14)9-10-5-7-16-8-6-10/h1-8H,9H2
• InChIKey: LVSFOJFCLFTXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(pyridin-4-ylmethyl)phthalazine
• IUPAC Traditional name: 1-chloro-4-(pyridin-4-ylmethyl)phthalazine
• Synonyms: 1-Chloro-4-[(4-pyridyl)methyl]phthalazine; 1-Chloro-4-(4-pyridinylmethyl)phthalazine

Database IDs

• CAS Number: 101094-85-3
• PubChem SID: 162258718
• PubChem CID: 1944609

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2484643
• LogD (pH = 7.4): 2.3362637
• Log P: 2.3375397
• Molar Refractivity: 73.2372 cm^3
• Polarizability: 28.46835 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C380650

Intermediate in the preparation of Vatalanib.

REFERENCES

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