4-chloropyrrolo[2,1-f][1,2,4]triazine

• ChemBase ID: 65310
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: n1cnn2c(c1Cl)ccc2
• Canonical SMILES: Clc1ncnn2c1ccc2
• InChI: InChI=1S/C6H4ClN3/c7-6-5-2-1-3-10(5)9-4-8-6/h1-4H
• InChIKey: ONTLBVKRDUFQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyrrolo[2,1-f][1,2,4]triazine
• IUPAC Traditional name: 4-chloropyrrolo[2,1-f][1,2,4]triazine
• Synonyms: 4-Chloropyrrolo[1,2-f][1,2,4]triazine; 4-Chloropyrrolo[1,2-f][1,2,4]triazine; 4-Chloropyrrolo[2,1-f][1,2,4]triazine

Database IDs

• CAS Number: 888720-29-4
• MDL Number: MFCD11519387
• PubChem SID: 162031049
• PubChem CID: 21081683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.621558
• LogD (pH = 7.4): 1.6215668
• Log P: 1.6215669
• Molar Refractivity: 50.6652 cm^3
• Polarizability: 15.035948 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%

DETAILS

Toronto Research Chemicals - C380410

A pyrrolotriazine derivative used in the preparation of kinase inhibitors for treating cancer.