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

• ChemBase ID: 63961
• Molecular Formular: C6H2Cl2IN3
• Molecular Mass: 313.91065
• Monoisotopic Mass: 312.86705044
• SMILES: Clc1nc(nn2c1cc(c2)I)Cl
• Canonical SMILES: Ic1cn2c(c1)c(Cl)nc(n2)Cl
• InChI: InChI=1S/C6H2Cl2IN3/c7-5-4-1-3(9)2-12(4)11-6(8)10-5/h1-2H
• InChIKey: COKYXHLFNIWPAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1313738-97-4
• MDL Number: MFCD19443923
• PubChem SID: 162029700
• PubChem CID: 66521727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4590616
• LogD (pH = 7.4): 3.4590616
• Log P: 3.4590616
• Molar Refractivity: 69.5263 cm^3
• Polarizability: 22.48922 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%