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

• ChemBase ID: 64747
• Molecular Formular: C6H3ClIN3
• Molecular Mass: 279.46559
• Monoisotopic Mass: 278.90602279
• SMILES: n1c(nc(c2n1ccc2)Cl)I
• Canonical SMILES: Ic1nc(Cl)c2n(n1)ccc2
• InChI: InChI=1S/C6H3ClIN3/c7-5-4-2-1-3-11(4)10-6(8)9-5/h1-3H
• InChIKey: ACSUHYOSODMNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1039364-45-8
• MDL Number: MFCD11505876
• PubChem SID: 162030486
• PubChem CID: 24857907

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6674275
• LogD (pH = 7.4): 2.6674275
• Log P: 2.6674275
• Molar Refractivity: 63.3683 cm^3
• Polarizability: 20.534517 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+%