4-chloro-6-iodopyrrolo[2,1-f][1,2,4]triazine

• ChemBase ID: 63741
• Molecular Formular: C6H3ClIN3
• Molecular Mass: 279.46559
• Monoisotopic Mass: 278.90602279
• SMILES: n1c(c2n(nc1)cc(c2)I)Cl
• Canonical SMILES: Ic1cn2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C6H3ClIN3/c7-6-5-1-4(8)2-11(5)10-3-9-6/h1-3H
• InChIKey: IAXOZWTXSDGIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-iodopyrrolo[2,1-f][1,2,4]triazine
• IUPAC Traditional name: 4-chloro-6-iodopyrrolo[2,1-f][1,2,4]triazine
• Synonyms: 4-Chloro-6-iodopyrrolo[2,1-f][1,2,4]triazine

Database IDs

• CAS Number: 916420-31-0
• MDL Number: MFCD09025778
• PubChem SID: 162029480
• PubChem CID: 66521710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5505102
• LogD (pH = 7.4): 2.5505114
• Log P: 2.5505114
• Molar Refractivity: 64.0277 cm^3
• Polarizability: 20.365698 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: >95%